[2-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C25H50NO7P — CID 134776859

IUPAC[2-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCC/C=C\CCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C25H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26(2,3)4/h16-17,24,27H,5-15,18-23H2,1-4H3/b17-16-
InChIKeyWRNNGLADZYOSJO-MSUUIHNZSA-N
MW507.65 g/mol
LogP4.75
Rot. Bonds23

About [2-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134776859) has the molecular formula C25H50NO7P and a molecular weight of 507.65 g/mol. Its IUPAC name is [2-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134776859
Molecular FormulaC25H50NO7P
Molecular Weight507.65 g/mol
Exact Mass507.33
IUPAC Name[2-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCC/C=C\CCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C25H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26(2,3)4/h16-17,24,27H,5-15,18-23H2,1-4H3/b17-16-
InChIKeyWRNNGLADZYOSJO-MSUUIHNZSA-N
XLogP4.75
TPSA105.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 54.75
H-Bond Donors ≤ 51
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

2,3-bis[[(E)-octadec-4-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24778917
[3-hexadecoxy-2-[(Z)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134743552
[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18684045
[(2R)-2-docosanoyloxy-3-[(E)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134764474
[(2S)-2-dodecanoyloxy-3-[(E)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134741636
[(2S)-3-[(E)-octadec-4-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134767658
[(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134718201
[(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134719073
[(2R)-2-nonadecanoyloxy-3-[(E)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134771109
[2-icosanoyloxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165181639
[3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165222804
[(2R)-2-[(E)-icos-11-enoyl]oxy-3-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134723527

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134776859) is [2-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCC/C=C\CCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [2-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is WRNNGLADZYOSJO-MSUUIHNZSA-N. The full InChI is InChI=1S/C25H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26(2,3)4/h16-17,24,27H,5-15,18-23H2,1-4H3/b17-16-.
What are the key properties of [2-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 507.65 g/mol, XLogP of 4.75, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134776859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).