[(9Z,12Z,15Z)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid

C20H37O4P — CID 87558657

IUPAC[(9Z,12Z,15Z)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(CC)C(O)P(=O)(O)O
InChIInChI=1S/C20H37O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(4-2)20(21)25(22,23)24/h5-6,8-9,11-12,19-21H,3-4,7,10,13-18H2,1-2H3,(H2,22,23,24)/b6-5-,9-8-,12-11-
InChIKeySRLNVWLCNBQERT-AGRJPVHOSA-N
MW372.49 g/mol
LogP5.71
Rot. Bonds15

About [(9Z,12Z,15Z)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid

[(9Z,12Z,15Z)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid (PubChem CID 87558657) has the molecular formula C20H37O4P and a molecular weight of 372.49 g/mol. Its IUPAC name is [(9Z,12Z,15Z)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid.

Molecular Properties

Compound Name[(9Z,12Z,15Z)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid
PubChem CID87558657
Molecular FormulaC20H37O4P
Molecular Weight372.49 g/mol
Exact Mass372.24
IUPAC Name[(9Z,12Z,15Z)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(CC)C(O)P(=O)(O)O
InChIInChI=1S/C20H37O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(4-2)20(21)25(22,23)24/h5-6,8-9,11-12,19-21H,3-4,7,10,13-18H2,1-2H3,(H2,22,23,24)/b6-5-,9-8-,12-11-
InChIKeySRLNVWLCNBQERT-AGRJPVHOSA-N
XLogP5.71
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.71
H-Bond Donors ≤ 53
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 [(9Z,12Z,15Z)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid?
The IUPAC name of [(9Z,12Z,15Z)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid (CID 87558657) is [(9Z,12Z,15Z)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid.
What is the SMILES notation for [(9Z,12Z,15Z)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid?
The canonical SMILES for [(9Z,12Z,15Z)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid is CC/C=C\C/C=C\C/C=C\CCCCCCC(CC)C(O)P(=O)(O)O.
What is the InChIKey of [(9Z,12Z,15Z)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid?
The InChIKey is SRLNVWLCNBQERT-AGRJPVHOSA-N. The full InChI is InChI=1S/C20H37O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(4-2)20(21)25(22,23)24/h5-6,8-9,11-12,19-21H,3-4,7,10,13-18H2,1-2H3,(H2,22,23,24)/b6-5-,9-8-,12-11-.
What are the key properties of [(9Z,12Z,15Z)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid?
[(9Z,12Z,15Z)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid has a molecular weight of 372.49 g/mol, XLogP of 5.71, 15 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z,15Z)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid is sourced from PubChem (CID 87558657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).