3-[methyl-[(E)-octadec-9-enoxy]phosphoryl]propanoic acid

C22H43O4P — CID 58971176

IUPAC3-[methyl-[(E)-octadec-9-enoxy]phosphoryl]propanoic acid
SMILESCCCCCCCC/C=C/CCCCCCCCOP(C)(=O)CCC(=O)O
InChIInChI=1S/C22H43O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26-27(2,25)21-19-22(23)24/h10-11H,3-9,12-21H2,1-2H3,(H,23,24)/b11-10+
InChIKeyUDOCBRCQCGTQCM-ZHACJKMWSA-N
MW402.56 g/mol
LogP7.42
Rot. Bonds20

About 3-[methyl-[(E)-octadec-9-enoxy]phosphoryl]propanoic acid

3-[methyl-[(E)-octadec-9-enoxy]phosphoryl]propanoic acid (PubChem CID 58971176) has the molecular formula C22H43O4P and a molecular weight of 402.56 g/mol. Its IUPAC name is 3-[methyl-[(E)-octadec-9-enoxy]phosphoryl]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(E)-octadec-9-enoxy]phosphoryl]propanoic acid
PubChem CID58971176
Molecular FormulaC22H43O4P
Molecular Weight402.56 g/mol
Exact Mass402.29
IUPAC Name3-[methyl-[(E)-octadec-9-enoxy]phosphoryl]propanoic acid
SMILESCCCCCCCC/C=C/CCCCCCCCOP(C)(=O)CCC(=O)O
InChIInChI=1S/C22H43O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26-27(2,25)21-19-22(23)24/h10-11H,3-9,12-21H2,1-2H3,(H,23,24)/b11-10+
InChIKeyUDOCBRCQCGTQCM-ZHACJKMWSA-N
XLogP7.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[methyl-[(E)-octadec-9-enoxy]phosphoryl]propanoic acid 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

(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate
CID 157438661
iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid
CID 87602188
formaldehyde;octadec-9-enoic acid
CID 159210703
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
(Z)-hexadec-9-enoic acid;phosphoric acid
CID 155410980
bis((Z)-octadec-9-enoic acid);phosphoric acid
CID 175722517
ethene;octadec-9-enoic acid
CID 173100265
[(Z)-octadec-9-enoxy]-propylphosphinic acid
CID 139947162
icos-8-enoic acid
CID 53436342
(E)-docos-13-enoic acid
CID 87103770
octacos-17-enoic acid
CID 169276993
icos-14-enoic acid
CID 53394634

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(E)-octadec-9-enoxy]phosphoryl]propanoic acid?
The IUPAC name of 3-[methyl-[(E)-octadec-9-enoxy]phosphoryl]propanoic acid (CID 58971176) is 3-[methyl-[(E)-octadec-9-enoxy]phosphoryl]propanoic acid.
What is the SMILES notation for 3-[methyl-[(E)-octadec-9-enoxy]phosphoryl]propanoic acid?
The canonical SMILES for 3-[methyl-[(E)-octadec-9-enoxy]phosphoryl]propanoic acid is CCCCCCCC/C=C/CCCCCCCCOP(C)(=O)CCC(=O)O.
What is the InChIKey of 3-[methyl-[(E)-octadec-9-enoxy]phosphoryl]propanoic acid?
The InChIKey is UDOCBRCQCGTQCM-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H43O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26-27(2,25)21-19-22(23)24/h10-11H,3-9,12-21H2,1-2H3,(H,23,24)/b11-10+.
What are the key properties of 3-[methyl-[(E)-octadec-9-enoxy]phosphoryl]propanoic acid?
3-[methyl-[(E)-octadec-9-enoxy]phosphoryl]propanoic acid has a molecular weight of 402.56 g/mol, XLogP of 7.42, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(E)-octadec-9-enoxy]phosphoryl]propanoic acid is sourced from PubChem (CID 58971176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).