Athanor by arbastro
download
Library

Pentadecanoic acid

Athanor · official

C15H30O2 · 242.4 g/mol

Also called C15:0, pentadecylic acid

Lipids
Open in Athanor
The structure of Pentadecanoic acid
Drawn from its SMILES with RDKit
Harmful or irritantWarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name
pentadecanoic acid
Synonyms
C15:0, pentadecylic acid, Pentadecylic acid
+ 36 more

n-Pentadecanoic acid, DTXSID2021652, CCW02D961F, NSC-28486, CHEBI:42504, DTXCID601652, FEMA NO. 4334, NSC28486, fatty acid 15:0, RefChem:171339, 213-693-1, Pentadecyclic acid, n-Pentadecylic acid, MFCD00002745, NSC 28486, Pentadecanoic acid, 99%, 2,2-DIDEUTEROPENTADECANOIC ACID, CHEMBL460025, FA 15:0, F15, EINECS 213-693-1, BRN 1773831, UNII-CCW02D961F, Pentadecanoic, Pentadecyclate, n-Pentadecylate, AI3-36441, n-Pentadecanoate, pentadecansäure, PENTADECANOICACID, tetradecylcarboxylic acid, tetradecyl carboxylic acid, bmse000558, SCHEMBL6311, Pentadecanoic acid, >=99%, 4-02-00-01147 (Beilstein Handbook Reference)

Molecular formula
C15H30O2
Empirical formula
C15H30O2
Molecular weight
242.4 g/mol
Exact mass
242.22458
CAS number
1002-84-2
PubChem CID
13849
Canonical SMILES
CCCCCCCCCCCCCCC(=O)O
Isomeric SMILES
CCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
InChIKey
WQEPLUUGTLDZJY-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity
Appearance
Other Solid[1]
Melting point
53 °C[2]

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms
17
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.93
H-bond donors
1
H-bond acceptors
1 computed here · PubChem 2
Rotatable bonds
13
TPSA (Ų)
37.3
Formal charge
0
XLogP3
5.8 PubChem
Complexity
166 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C74.32%
  • H12.48%
  • O13.20%

Isotope pattern

100%242.22517%243.2281.7%244.231245.233

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
5.16 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-3.74 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
1.66 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 242.4
  • log P ≤ 5 (Crippen): 5.16
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 1

Breaks 1 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Most widely reported: 140 company reports to ECHA. Source [3].

  • Harmful or irritant
  • H315Causes skin irritation (99.3% of reports)
  • H319Causes serious eye irritation (99.3% of reports)
  • H335May cause respiratory irritation (95.7% of reports)

Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

View all classifications (2)
  • [3] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 0.7% (1 of 140) of reports.
  • [3] European Chemicals Agency (ECHA) · 140 reports · WarningH315, H319, H335

Safety data sheets on the supplier’s page: Chem-Impex, Chem-Space.com Database, Debye Scientific Co., Ltd.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
  2. [2]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
  3. [3]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  4. [4]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  7. [7]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  8. [8]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  9. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  10. ·Literature on PubChem

Data last updated 2026-10-14.