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POPC

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C42H82NO8P · 760.1 g/mol

IUPAC name: [(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

Also called 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, 1-palmitoyl-2-oleoyl-phosphatidylcholine, membrane model lipid, phosphatidylcholine

Lipids
Open in Athanor
The structure of POPC
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
[(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Synonyms
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, 1-palmitoyl-2-oleoyl-phosphatidylcholine, membrane model lipid
+ 10 more

phosphatidylcholine, (2s)-3-(Hexadecanoyloxy)-2-[(9z)-Octadec-9-Enoyloxy]propyl 2-(Trimethylammonio)ethyl Phosphate, (2s)-3-(Hexadecanoyloxy)-2-((9z)-Octadec-9-Enoyloxy)propyl 2-(Trimethylammonio)ethyl Phosphate, RefChem:1049963, ((2S)-3-hexadecanoyloxy-2-((Z)-octadec-9-enoyl)oxypropyl) 2-(trimethylazaniumyl)ethyl phosphate, 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, orb3144817, SCHEMBL1649042, TYD-04161, Q27464513

Molecular formula
C42H82NO8P
Empirical formula
C42H82NO8P
Molecular weight
760.1 g/mol
Exact mass
759.57781
CAS number
26853-31-6
PubChem CID
10908846
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
Isomeric SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m0/s1
InChIKey
WTJKGGKOPKCXLL-PFDVCBLKSA-N
Molfile

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

Calculated

Heavy atoms
52
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.9
H-bond donors
0
H-bond acceptors
8
Rotatable bonds
39 computed here · PubChem 41
TPSA (Ų)
111.2 computed here · PubChem 111
Formal charge
0
XLogP3
13.6 PubChem
Complexity
899 PubChem
Stereocenters
1 defined, 1 undefinedCIP: C20: S · P23: undefined
Double-bond geometry
C43=C44: Z

Elemental analysis

  • C66.37%
  • H10.87%
  • N1.84%
  • O16.84%
  • P4.08%

Isotope pattern

100%759.57847%760.58112%761.5842.4%762.587763.590

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
11.17 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-9.01 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.13 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 760.09
  • log P ≤ 5 (Crippen): 11.17
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 8

Breaks 2 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

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Biorbyt, TargetMol, Molport.

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

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  2. ·Literature on PubChem

Data last updated 2026-10-14.