[(2S)-3-[(E)-octadec-4-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C39H76NO8P — CID 134767658

IUPAC[(2S)-3-[(E)-octadec-4-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCC/C=C/CCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C39H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-23-17-15-13-11-9-7-2/h25,27,37H,6-24,26,28-36H2,1-5H3/b27-25+/t37-/m0/s1
InChIKeySQPUGNGHHDKFQF-RXSWYTTLSA-N
MW718.01 g/mol
LogP10.00
Rot. Bonds36

About [(2S)-3-[(E)-octadec-4-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-3-[(E)-octadec-4-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134767658) has the molecular formula C39H76NO8P and a molecular weight of 718.01 g/mol. Its IUPAC name is [(2S)-3-[(E)-octadec-4-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-3-[(E)-octadec-4-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134767658
Molecular FormulaC39H76NO8P
Molecular Weight718.01 g/mol
Exact Mass717.53
IUPAC Name[(2S)-3-[(E)-octadec-4-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCC/C=C/CCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C39H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-23-17-15-13-11-9-7-2/h25,27,37H,6-24,26,28-36H2,1-5H3/b27-25+/t37-/m0/s1
InChIKeySQPUGNGHHDKFQF-RXSWYTTLSA-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)-2-docosanoyloxy-3-[(E)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134764474
[(2S)-2-dodecanoyloxy-3-[(E)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134741636
[(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134718201
[(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134719073
[(2R)-2-nonadecanoyloxy-3-[(E)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134771109
[(2R)-2-[(E)-icos-11-enoyl]oxy-3-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134723527
[(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)-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
2,3-bis[[(E)-octadec-4-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24778917

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(E)-octadec-4-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-3-[(E)-octadec-4-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134767658) is [(2S)-3-[(E)-octadec-4-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-3-[(E)-octadec-4-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-3-[(E)-octadec-4-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCC/C=C/CCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-[(E)-octadec-4-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is SQPUGNGHHDKFQF-RXSWYTTLSA-N. The full InChI is InChI=1S/C39H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-23-17-15-13-11-9-7-2/h25,27,37H,6-24,26,28-36H2,1-5H3/b27-25+/t37-/m0/s1.
What are the key properties of [(2S)-3-[(E)-octadec-4-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-3-[(E)-octadec-4-enoyl]oxy-2-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 [(2S)-3-[(E)-octadec-4-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134767658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).