[(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] dihydrogen phosphate

C20H37O4P — CID 59492257

IUPAC[(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] dihydrogen phosphate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(CC)COP(=O)(O)O
InChIInChI=1S/C20H37O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(4-2)19-24-25(21,22)23/h5-6,8-9,11-12,20H,3-4,7,10,13-19H2,1-2H3,(H2,21,22,23)/b6-5-,9-8-,12-11-
InChIKeyYMUJTPUNJZCBHR-AGRJPVHOSA-N
MW372.49 g/mol
LogP6.32
Rot. Bonds16

About [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] dihydrogen phosphate

[(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] dihydrogen phosphate (PubChem CID 59492257) has the molecular formula C20H37O4P and a molecular weight of 372.49 g/mol. Its IUPAC name is [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] dihydrogen phosphate
PubChem CID59492257
Molecular FormulaC20H37O4P
Molecular Weight372.49 g/mol
Exact Mass372.24
IUPAC Name[(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] dihydrogen phosphate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(CC)COP(=O)(O)O
InChIInChI=1S/C20H37O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(4-2)19-24-25(21,22)23/h5-6,8-9,11-12,20H,3-4,7,10,13-19H2,1-2H3,(H2,21,22,23)/b6-5-,9-8-,12-11-
InChIKeyYMUJTPUNJZCBHR-AGRJPVHOSA-N
XLogP6.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 56.32
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 [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] dihydrogen phosphate?
The IUPAC name of [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] dihydrogen phosphate (CID 59492257) is [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] dihydrogen phosphate.
What is the SMILES notation for [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] dihydrogen phosphate?
The canonical SMILES for [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] dihydrogen phosphate is CC/C=C\C/C=C\C/C=C\CCCCCCC(CC)COP(=O)(O)O.
What is the InChIKey of [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] dihydrogen phosphate?
The InChIKey is YMUJTPUNJZCBHR-AGRJPVHOSA-N. The full InChI is InChI=1S/C20H37O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(4-2)19-24-25(21,22)23/h5-6,8-9,11-12,20H,3-4,7,10,13-19H2,1-2H3,(H2,21,22,23)/b6-5-,9-8-,12-11-.
What are the key properties of [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] dihydrogen phosphate?
[(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] dihydrogen phosphate has a molecular weight of 372.49 g/mol, XLogP of 6.32, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] dihydrogen phosphate is sourced from PubChem (CID 59492257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).