[3-[(Z)-hexadec-9-enoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C35H70NO7P — CID 138260945

IUPAC[3-[(Z)-hexadec-9-enoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC
InChIInChI=1S/C35H70NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36(3,4)5)43-35(37)28-26-24-22-15-13-11-9-7-2/h16-17,34H,6-15,18-33H2,1-5H3/b17-16-
InChIKeySIFMBOHIDSHCFV-MSUUIHNZSA-N
MW647.92 g/mol
LogP8.91
Rot. Bonds33

About [3-[(Z)-hexadec-9-enoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(Z)-hexadec-9-enoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138260945) has the molecular formula C35H70NO7P and a molecular weight of 647.92 g/mol. Its IUPAC name is [3-[(Z)-hexadec-9-enoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-[(Z)-hexadec-9-enoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138260945
Molecular FormulaC35H70NO7P
Molecular Weight647.92 g/mol
Exact Mass647.49
IUPAC Name[3-[(Z)-hexadec-9-enoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC
InChIInChI=1S/C35H70NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36(3,4)5)43-35(37)28-26-24-22-15-13-11-9-7-2/h16-17,34H,6-15,18-33H2,1-5H3/b17-16-
InChIKeySIFMBOHIDSHCFV-MSUUIHNZSA-N
XLogP8.91
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.92
LogP ≤ 58.91
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-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165315724
[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165308773
[3-docosoxy-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165322302
[3-decoxy-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165285762
[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138247801
[2-heptadecanoyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138299708
[2-decanoyloxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165285731
[3-[(Z)-hexacos-15-enoxy]-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165304703
[2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165199512
[3-dodecoxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165242838
[2-dodecanoyloxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165331910
[2-nonanoyloxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165231526

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-hexadec-9-enoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-[(Z)-hexadec-9-enoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138260945) is [3-[(Z)-hexadec-9-enoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-[(Z)-hexadec-9-enoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-[(Z)-hexadec-9-enoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC.
What is the InChIKey of [3-[(Z)-hexadec-9-enoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is SIFMBOHIDSHCFV-MSUUIHNZSA-N. The full InChI is InChI=1S/C35H70NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36(3,4)5)43-35(37)28-26-24-22-15-13-11-9-7-2/h16-17,34H,6-15,18-33H2,1-5H3/b17-16-.
What are the key properties of [3-[(Z)-hexadec-9-enoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-[(Z)-hexadec-9-enoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 647.92 g/mol, XLogP of 8.91, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-hexadec-9-enoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138260945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).