[(E)-octadec-1-enyl]phosphonic acid

C18H37O3P — CID 21162971

IUPAC[(E)-octadec-1-enyl]phosphonic acid
SMILESCCCCCCCCCCCCCCCC/C=C/P(=O)(O)O
InChIInChI=1S/C18H37O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h17-18H,2-16H2,1H3,(H2,19,20,21)/b18-17+
InChIKeyPEPOQIMRELPLTF-ISLYRVAYSA-N
MW332.47 g/mol
LogP6.55
Rot. Bonds16

About [(E)-octadec-1-enyl]phosphonic acid

[(E)-octadec-1-enyl]phosphonic acid (PubChem CID 21162971) has the molecular formula C18H37O3P and a molecular weight of 332.47 g/mol. Its IUPAC name is [(E)-octadec-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-octadec-1-enyl]phosphonic acid
PubChem CID21162971
Molecular FormulaC18H37O3P
Molecular Weight332.47 g/mol
Exact Mass332.25
IUPAC Name[(E)-octadec-1-enyl]phosphonic acid
SMILESCCCCCCCCCCCCCCCC/C=C/P(=O)(O)O
InChIInChI=1S/C18H37O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h17-18H,2-16H2,1H3,(H2,19,20,21)/b18-17+
InChIKeyPEPOQIMRELPLTF-ISLYRVAYSA-N
XLogP6.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.47
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(E)-octadec-1-enyl]phosphonic 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

dec-1-enylphosphonic acid
CID 54269963
pent-1-enylphosphonic acid
CID 54140925
1-bis(hept-1-enyl)phosphorylhept-1-ene
CID 150808635
(E)-octadec-9-en-1-ol;phosphoric acid
CID 18003832
(E)-1-dimethoxyphosphoryltetracont-1-ene
CID 21315282
bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate
CID 160525345
[(E)-non-1-enyl] dihydrogen phosphate
CID 19800808
(Z)-tricos-11-ene
CID 5356790
nonacos-7-ene
CID 71381021
(Z)-triacont-9-ene
CID 57484178
hexacont-21-ene
CID 54293076
pentacos-9-ene
CID 25201650

Frequently Asked Questions

What is the IUPAC name of [(E)-octadec-1-enyl]phosphonic acid?
The IUPAC name of [(E)-octadec-1-enyl]phosphonic acid (CID 21162971) is [(E)-octadec-1-enyl]phosphonic acid.
What is the SMILES notation for [(E)-octadec-1-enyl]phosphonic acid?
The canonical SMILES for [(E)-octadec-1-enyl]phosphonic acid is CCCCCCCCCCCCCCCC/C=C/P(=O)(O)O.
What is the InChIKey of [(E)-octadec-1-enyl]phosphonic acid?
The InChIKey is PEPOQIMRELPLTF-ISLYRVAYSA-N. The full InChI is InChI=1S/C18H37O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h17-18H,2-16H2,1H3,(H2,19,20,21)/b18-17+.
What are the key properties of [(E)-octadec-1-enyl]phosphonic acid?
[(E)-octadec-1-enyl]phosphonic acid has a molecular weight of 332.47 g/mol, XLogP of 6.55, 16 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-octadec-1-enyl]phosphonic acid is sourced from PubChem (CID 21162971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).