(1-acetyloxy-3-phosphonooxypropan-2-yl) octadecanoate

C23H45O8P — CID 138213262

IUPAC(1-acetyloxy-3-phosphonooxypropan-2-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)O
InChIInChI=1S/C23H45O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)31-22(19-29-21(2)24)20-30-32(26,27)28/h22H,3-20H2,1-2H3,(H2,26,27,28)
InChIKeyMQJMYCHLCZWHMD-UHFFFAOYSA-N
MW480.58 g/mol
LogP5.83
Rot. Bonds22

About (1-acetyloxy-3-phosphonooxypropan-2-yl) octadecanoate

(1-acetyloxy-3-phosphonooxypropan-2-yl) octadecanoate (PubChem CID 138213262) has the molecular formula C23H45O8P and a molecular weight of 480.58 g/mol. Its IUPAC name is (1-acetyloxy-3-phosphonooxypropan-2-yl) octadecanoate.

Molecular Properties

Compound Name(1-acetyloxy-3-phosphonooxypropan-2-yl) octadecanoate
PubChem CID138213262
Molecular FormulaC23H45O8P
Molecular Weight480.58 g/mol
Exact Mass480.29
IUPAC Name(1-acetyloxy-3-phosphonooxypropan-2-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)O
InChIInChI=1S/C23H45O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)31-22(19-29-21(2)24)20-30-32(26,27)28/h22H,3-20H2,1-2H3,(H2,26,27,28)
InChIKeyMQJMYCHLCZWHMD-UHFFFAOYSA-N
XLogP5.83
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1-acetyloxy-3-phosphonooxypropan-2-yl) octadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-acetyloxy-3-phosphonooxypropan-2-yl) decanoate
CID 138126690
(1-acetyloxy-3-phosphonooxypropan-2-yl) icosanoate
CID 138177055
[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate
CID 134783924
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) nonadecanoate
CID 75962363
[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] tricosanoate
CID 134777125
[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 75962365
(1-phosphonooxy-3-undecanoyloxypropan-2-yl) hexacosanoate
CID 133021246
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] pentadecanoate
CID 52929562
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
CID 134762849

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-phosphonooxypropan-2-yl) octadecanoate?
The IUPAC name of (1-acetyloxy-3-phosphonooxypropan-2-yl) octadecanoate (CID 138213262) is (1-acetyloxy-3-phosphonooxypropan-2-yl) octadecanoate.
What is the SMILES notation for (1-acetyloxy-3-phosphonooxypropan-2-yl) octadecanoate?
The canonical SMILES for (1-acetyloxy-3-phosphonooxypropan-2-yl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)O.
What is the InChIKey of (1-acetyloxy-3-phosphonooxypropan-2-yl) octadecanoate?
The InChIKey is MQJMYCHLCZWHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)31-22(19-29-21(2)24)20-30-32(26,27)28/h22H,3-20H2,1-2H3,(H2,26,27,28).
What are the key properties of (1-acetyloxy-3-phosphonooxypropan-2-yl) octadecanoate?
(1-acetyloxy-3-phosphonooxypropan-2-yl) octadecanoate has a molecular weight of 480.58 g/mol, XLogP of 5.83, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3-phosphonooxypropan-2-yl) octadecanoate is sourced from PubChem (CID 138213262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).