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

C28H54NO7P — CID 165315171

IUPAC[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC
InChIInChI=1S/C28H54NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-27(36-28(30)7-2)26-35-37(31,32)34-24-22-29(3,4)5/h10-11,13-14,27H,6-9,12,15-26H2,1-5H3/b11-10-,14-13-
InChIKeyWHVVFVUXZMVUFK-XVTLYKPTSA-N
MW547.71 g/mol
LogP5.96
Rot. Bonds25

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

[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165315171) has the molecular formula C28H54NO7P and a molecular weight of 547.71 g/mol. Its IUPAC name is [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID165315171
Molecular FormulaC28H54NO7P
Molecular Weight547.71 g/mol
Exact Mass547.36
IUPAC Name[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC
InChIInChI=1S/C28H54NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-27(36-28(30)7-2)26-35-37(31,32)34-24-22-29(3,4)5/h10-11,13-14,27H,6-9,12,15-26H2,1-5H3/b11-10-,14-13-
InChIKeyWHVVFVUXZMVUFK-XVTLYKPTSA-N
XLogP5.96
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.71
LogP ≤ 55.96
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

[2-propanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165264723
[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138278104
[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138136804
[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
[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-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165205272
[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165244569
[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165291640

Frequently Asked Questions

What is the IUPAC name of [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165315171) is [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC.
What is the InChIKey of [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is WHVVFVUXZMVUFK-XVTLYKPTSA-N. The full InChI is InChI=1S/C28H54NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-27(36-28(30)7-2)26-35-37(31,32)34-24-22-29(3,4)5/h10-11,13-14,27H,6-9,12,15-26H2,1-5H3/b11-10-,14-13-.
What are the key properties of [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 547.71 g/mol, XLogP of 5.96, 25 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-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165315171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).