[2-nonanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C35H68NO7P — CID 138278970

IUPAC[2-nonanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC
InChIInChI=1S/C35H68NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-25-27-30-40-32-34(43-35(37)28-26-24-13-11-9-7-2)33-42-44(38,39)41-31-29-36(3,4)5/h14-15,17-18,34H,6-13,16,19-33H2,1-5H3/b15-14-,18-17-
InChIKeyVFSVWMUENLIVPK-NFYLBXPESA-N
MW645.90 g/mol
LogP8.69
Rot. Bonds32

About [2-nonanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-nonanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138278970) has the molecular formula C35H68NO7P and a molecular weight of 645.90 g/mol. Its IUPAC name is [2-nonanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-nonanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138278970
Molecular FormulaC35H68NO7P
Molecular Weight645.90 g/mol
Exact Mass645.47
IUPAC Name[2-nonanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC
InChIInChI=1S/C35H68NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-25-27-30-40-32-34(43-35(37)28-26-24-13-11-9-7-2)33-42-44(38,39)41-31-29-36(3,4)5/h14-15,17-18,34H,6-13,16,19-33H2,1-5H3/b15-14-,18-17-
InChIKeyVFSVWMUENLIVPK-NFYLBXPESA-N
XLogP8.69
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.90
LogP ≤ 58.69
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'}

Analyze [2-nonanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-docosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165233369
[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53481769
[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165334923
[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923848
[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165268279
[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165207744
[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165266165
[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165194965
[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923796
[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138292386
[2-dodecanoyloxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165305309
[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165261943

Frequently Asked Questions

What is the IUPAC name of [2-nonanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-nonanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138278970) is [2-nonanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-nonanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-nonanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC.
What is the InChIKey of [2-nonanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VFSVWMUENLIVPK-NFYLBXPESA-N. The full InChI is InChI=1S/C35H68NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-25-27-30-40-32-34(43-35(37)28-26-24-13-11-9-7-2)33-42-44(38,39)41-31-29-36(3,4)5/h14-15,17-18,34H,6-13,16,19-33H2,1-5H3/b15-14-,18-17-.
What are the key properties of [2-nonanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-nonanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 645.90 g/mol, XLogP of 8.69, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nonanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138278970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).