[2-[(Z)-octadec-9-enoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C39H76NO8P — CID 138186433

IUPAC[2-[(Z)-octadec-9-enoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C39H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-17-15-13-11-9-7-2/h19-20,37H,6-18,21-36H2,1-5H3/b20-19-
InChIKeyJLKJDPHPYLQTAM-VXPUYCOJSA-N
MW718.01 g/mol
LogP10.00
Rot. Bonds36

About [2-[(Z)-octadec-9-enoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(Z)-octadec-9-enoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138186433) has the molecular formula C39H76NO8P and a molecular weight of 718.01 g/mol. Its IUPAC name is [2-[(Z)-octadec-9-enoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-[(Z)-octadec-9-enoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138186433
Molecular FormulaC39H76NO8P
Molecular Weight718.01 g/mol
Exact Mass717.53
IUPAC Name[2-[(Z)-octadec-9-enoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C39H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-17-15-13-11-9-7-2/h19-20,37H,6-18,21-36H2,1-5H3/b20-19-
InChIKeyJLKJDPHPYLQTAM-VXPUYCOJSA-N
XLogP10.00
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.01
LogP ≤ 510.00
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 [2-[(Z)-octadec-9-enoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-[(Z)-octadec-9-enoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138186433) is [2-[(Z)-octadec-9-enoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-[(Z)-octadec-9-enoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-[(Z)-octadec-9-enoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [2-[(Z)-octadec-9-enoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is JLKJDPHPYLQTAM-VXPUYCOJSA-N. The full InChI is InChI=1S/C39H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-17-15-13-11-9-7-2/h19-20,37H,6-18,21-36H2,1-5H3/b20-19-.
What are the key properties of [2-[(Z)-octadec-9-enoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-[(Z)-octadec-9-enoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 718.01 g/mol, XLogP of 10.00, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-octadec-9-enoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138186433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).