[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C40H78NO7P — CID 165244569

IUPAC[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h12,14,18,20,39H,6-11,13,15-17,19,21-38H2,1-5H3/b14-12-,20-18-
InChIKeyKTSNZGNGPUXQGY-MLWYYCKJSA-N
MW716.04 g/mol
LogP10.64
Rot. Bonds37

About [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165244569) has the molecular formula C40H78NO7P and a molecular weight of 716.04 g/mol. Its IUPAC name is [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID165244569
Molecular FormulaC40H78NO7P
Molecular Weight716.04 g/mol
Exact Mass715.55
IUPAC Name[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h12,14,18,20,39H,6-11,13,15-17,19,21-38H2,1-5H3/b14-12-,20-18-
InChIKeyKTSNZGNGPUXQGY-MLWYYCKJSA-N
XLogP10.64
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.04
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165333100
[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165284174
[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138236311
[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165291640
[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165205272
[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138119599
[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165325411
[2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165308586
[2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165217751
[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165288722
[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165250277
[2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138141382

Frequently Asked Questions

What is the IUPAC name of [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165244569) is [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is KTSNZGNGPUXQGY-MLWYYCKJSA-N. The full InChI is InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h12,14,18,20,39H,6-11,13,15-17,19,21-38H2,1-5H3/b14-12-,20-18-.
What are the key properties of [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 716.04 g/mol, XLogP of 10.64, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165244569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).