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Mevalonic acid

Athanor · official

C6H12O4 · 148.16 g/mol

IUPAC name: 3,5-dihydroxy-3-methylpentanoic acid

Also called mevalonate, MVA, statin target route

Metabolites
Open in Athanor
The structure of Mevalonic acid
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
3,5-dihydroxy-3-methylpentanoic acid
Synonyms
mevalonate, MVA, statin target route
+ 37 more

DL-Mevalonic acid, Hiochic acid, Pentanoic acid, 3,5-dihydroxy-3-methyl-, S5UOB36OCZ, Acid, Mevalonic, DTXSID5040546, CHEBI:25351, RefChem:818790, DTXCID10209648, 3,5-Dihydroxy-3-methylvaleric acid, 3,5-dihydroxy-3-methylpentanoic acid, (RS)-mevalonate, 3,5-Dihydroxy-3-methyl-pentanoic acid, (RS)-MEVALONIC ACID, DL-Mevalonate, RS-Mevalonic acid, 2,4-Dideoxy-3-C-methylpentonic acid, (3RS)-Mevalonic acid, UNII-S5UOB36OCZ, mevalonsaure, HSDB 7681, (RS)-Mevalonic acid lithium salt, beta,delta-dihydroxy-beta-methylvaleric acid, MEVALONIC ACID [MI], (RS)-Mevalonate lithium salt, MEVALONIC ACID [HSDB], SCHEMBL120276, GTPL3056, orb1706135, (+/-)-MEVALONIC ACID, MEVALONIC ACID [WHO-DD], SCHEMBL10495276, CHEBI:194519, EX-A16610L, MFCD00870420, AKOS006372446, AT21014

Molecular formula
C6H12O4
Empirical formula
C3H6O2
Molecular weight
148.16 g/mol
Exact mass
148.07356
CAS number
150-97-4
PubChem CID
449
Canonical SMILES
CC(CCO)(CC(=O)O)O
Isomeric SMILES
CC(CCO)(CC(=O)O)O
InChI
InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)
InChIKey
KJTLQQUUPVSXIM-UHFFFAOYSA-N
Molfile

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

Calculated

Heavy atoms
10
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.83
H-bond donors
3
H-bond acceptors
3 computed here · PubChem 4
Rotatable bonds
4
TPSA (Ų)
77.8
Formal charge
0
XLogP3
-1 PubChem
Complexity
123 PubChem
Stereocenters
0 defined, 1 undefinedCIP: C2: undefined
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

  • C48.64%
  • H8.16%
  • O43.19%

Isotope pattern

100%148.0746.8%149.0771.0%150.078

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
-0.41 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-0.24 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.08 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 148.16
  • log P ≤ 5 (Crippen): -0.41
  • H-bond donors ≤ 5: 3
  • H-bond acceptors ≤ 10: 3

Passes all 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

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Angene Chemical, Excenen Pharmatech, AstaTech, Inc..

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]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
  2. [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  5. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  6. ·Literature on PubChem

Data last updated 2026-10-14.