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

C20H37O4P — CID 142701085

IUPAC[(9E,12E,15E)-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-XSHSMGBESA-N
MW372.49 g/mol
LogP5.71
Rot. Bonds15

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

[(9E,12E,15E)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid (PubChem CID 142701085) has the molecular formula C20H37O4P and a molecular weight of 372.49 g/mol. Its IUPAC name is [(9E,12E,15E)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid.

Molecular Properties

Compound Name[(9E,12E,15E)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid
PubChem CID142701085
Molecular FormulaC20H37O4P
Molecular Weight372.49 g/mol
Exact Mass372.24
IUPAC Name[(9E,12E,15E)-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-XSHSMGBESA-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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Related Compounds

CID 6435865
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CID 61965
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CID 446162
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CID 447389
CID 447389
CID 51351829
CID 51351829
CID 129769933
CID 129769933
CID 6450430
CID 6450430
CID 18003832
CID 18003832
CID 57241352
CID 57241352
CID 59492257
CID 59492257
CID 60086404
CID 60086404
CID 72306473
CID 72306473

Frequently Asked Questions

What is the IUPAC name of [(9E,12E,15E)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid?
The IUPAC name of [(9E,12E,15E)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid (CID 142701085) is [(9E,12E,15E)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid.
What is the SMILES notation for [(9E,12E,15E)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid?
The canonical SMILES for [(9E,12E,15E)-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 [(9E,12E,15E)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid?
The InChIKey is SRLNVWLCNBQERT-XSHSMGBESA-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 [(9E,12E,15E)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid?
[(9E,12E,15E)-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 [(9E,12E,15E)-2-ethyl-1-hydroxyoctadeca-9,12,15-trienyl]phosphonic acid is sourced from PubChem (CID 142701085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).