[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C40H76NO8P — CID 15151380

IUPAC[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h14,16,19-20,38H,6-13,15,17-18,21-37H2,1-5H3/b16-14-,20-19-
InChIKeyIWXJKHSPEQSQMD-YPRCPECBSA-N
MW730.02 g/mol
LogP10.16
Rot. Bonds36

About [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 15151380) has the molecular formula C40H76NO8P and a molecular weight of 730.02 g/mol. Its IUPAC name is [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID15151380
Molecular FormulaC40H76NO8P
Molecular Weight730.02 g/mol
Exact Mass729.53
IUPAC Name[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h14,16,19-20,38H,6-13,15,17-18,21-37H2,1-5H3/b16-14-,20-19-
InChIKeyIWXJKHSPEQSQMD-YPRCPECBSA-N
XLogP10.16
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.02
LogP ≤ 510.16
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-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134778084
[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134720141
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923223
[3-hexanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138163161
[3-decanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138233380
[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134761271
[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138194026
[(2R)-3-[(6E,9E)-octadeca-6,9-dienoyl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134774291
[(2R)-2,3-bis[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923667
[(2R)-2-nonadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922735
[(2R)-2-docosanoyloxy-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923661
[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922667

Frequently Asked Questions

What is the IUPAC name of [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 15151380) is [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is IWXJKHSPEQSQMD-YPRCPECBSA-N. The full InChI is InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h14,16,19-20,38H,6-13,15,17-18,21-37H2,1-5H3/b16-14-,20-19-.
What are the key properties of [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 730.02 g/mol, XLogP of 10.16, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 15151380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).