[3-heptanoyloxy-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C41H80NO8P — CID 138247499

IUPAC[3-heptanoyloxy-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C41H80NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-41(44)50-39(37-47-40(43)33-31-11-9-7-2)38-49-51(45,46)48-36-35-42(3,4)5/h18-19,39H,6-17,20-38H2,1-5H3/b19-18-
InChIKeyQTCAYONTPTZFQC-HNENSFHCSA-N
MW746.06 g/mol
LogP10.78
Rot. Bonds38

About [3-heptanoyloxy-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-heptanoyloxy-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138247499) has the molecular formula C41H80NO8P and a molecular weight of 746.06 g/mol. Its IUPAC name is [3-heptanoyloxy-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-heptanoyloxy-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138247499
Molecular FormulaC41H80NO8P
Molecular Weight746.06 g/mol
Exact Mass745.56
IUPAC Name[3-heptanoyloxy-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C41H80NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-41(44)50-39(37-47-40(43)33-31-11-9-7-2)38-49-51(45,46)48-36-35-42(3,4)5/h18-19,39H,6-17,20-38H2,1-5H3/b19-18-
InChIKeyQTCAYONTPTZFQC-HNENSFHCSA-N
XLogP10.78
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.06
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-[(E)-heptadec-9-enoyl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134718989
[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922661
[(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923391
[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134742161
[(2R)-2-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53479527
[(2R)-3-[(E)-icos-13-enoyl]oxy-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134747834
[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134740945
[(2R)-2,3-bis[[(E)-tetracos-15-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134763481
[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134763723
[(2R)-2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922571
(3-octadec-9-enoyloxy-2-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 133024351
[(2R)-3-decanoyloxy-2-[(E)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134726247

Frequently Asked Questions

What is the IUPAC name of [3-heptanoyloxy-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-heptanoyloxy-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138247499) is [3-heptanoyloxy-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-heptanoyloxy-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-heptanoyloxy-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [3-heptanoyloxy-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is QTCAYONTPTZFQC-HNENSFHCSA-N. The full InChI is InChI=1S/C41H80NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-41(44)50-39(37-47-40(43)33-31-11-9-7-2)38-49-51(45,46)48-36-35-42(3,4)5/h18-19,39H,6-17,20-38H2,1-5H3/b19-18-.
What are the key properties of [3-heptanoyloxy-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-heptanoyloxy-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 746.06 g/mol, XLogP of 10.78, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-heptanoyloxy-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138247499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).