[(E)-octadec-9-enyl] dihydrogen phosphate

C18H37O4P — CID 6437191

IUPAC[(E)-octadec-9-enyl] dihydrogen phosphate
SMILESCCCCCCCC/C=C/CCCCCCCCOP(=O)(O)O
InChIInChI=1S/C18H37O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h9-10H,2-8,11-18H2,1H3,(H2,19,20,21)/b10-9+
InChIKeyMEESPVWIOBCLJW-MDZDMXLPSA-N
MW348.46 g/mol
LogP6.13
Rot. Bonds17

About [(E)-octadec-9-enyl] dihydrogen phosphate

[(E)-octadec-9-enyl] dihydrogen phosphate (PubChem CID 6437191) has the molecular formula C18H37O4P and a molecular weight of 348.46 g/mol. Its IUPAC name is [(E)-octadec-9-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(E)-octadec-9-enyl] dihydrogen phosphate
PubChem CID6437191
Molecular FormulaC18H37O4P
Molecular Weight348.46 g/mol
Exact Mass348.24
IUPAC Name[(E)-octadec-9-enyl] dihydrogen phosphate
SMILESCCCCCCCC/C=C/CCCCCCCCOP(=O)(O)O
InChIInChI=1S/C18H37O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h9-10H,2-8,11-18H2,1H3,(H2,19,20,21)/b10-9+
InChIKeyMEESPVWIOBCLJW-MDZDMXLPSA-N
XLogP6.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.46
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-octadec-9-enyl] dihydrogen phosphate?
The IUPAC name of [(E)-octadec-9-enyl] dihydrogen phosphate (CID 6437191) is [(E)-octadec-9-enyl] dihydrogen phosphate.
What is the SMILES notation for [(E)-octadec-9-enyl] dihydrogen phosphate?
The canonical SMILES for [(E)-octadec-9-enyl] dihydrogen phosphate is CCCCCCCC/C=C/CCCCCCCCOP(=O)(O)O.
What is the InChIKey of [(E)-octadec-9-enyl] dihydrogen phosphate?
The InChIKey is MEESPVWIOBCLJW-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H37O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h9-10H,2-8,11-18H2,1H3,(H2,19,20,21)/b10-9+.
What are the key properties of [(E)-octadec-9-enyl] dihydrogen phosphate?
[(E)-octadec-9-enyl] dihydrogen phosphate has a molecular weight of 348.46 g/mol, XLogP of 6.13, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-octadec-9-enyl] dihydrogen phosphate is sourced from PubChem (CID 6437191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).