[3-hexadecanoyloxy-2-[(E)-10-hydroxyoctadec-12-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C42H82NO9P — CID 138134514

IUPAC[3-hexadecanoyloxy-2-[(E)-10-hydroxyoctadec-12-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCC/C=C/CC(O)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C42H82NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-22-21-24-28-32-39(44)31-27-23-13-11-9-7-2/h23,27,39-40,44H,6-22,24-26,28-38H2,1-5H3/b27-23+
InChIKeyCFZCZDNXDGVEQY-SLEBQGDGSA-N
MW776.09 g/mol
LogP10.14
Rot. Bonds39

About [3-hexadecanoyloxy-2-[(E)-10-hydroxyoctadec-12-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hexadecanoyloxy-2-[(E)-10-hydroxyoctadec-12-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138134514) has the molecular formula C42H82NO9P and a molecular weight of 776.09 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[(E)-10-hydroxyoctadec-12-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-hexadecanoyloxy-2-[(E)-10-hydroxyoctadec-12-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138134514
Molecular FormulaC42H82NO9P
Molecular Weight776.09 g/mol
Exact Mass775.57
IUPAC Name[3-hexadecanoyloxy-2-[(E)-10-hydroxyoctadec-12-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCC/C=C/CC(O)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C42H82NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-22-21-24-28-32-39(44)31-27-23-13-11-9-7-2/h23,27,39-40,44H,6-22,24-26,28-38H2,1-5H3/b27-23+
InChIKeyCFZCZDNXDGVEQY-SLEBQGDGSA-N
XLogP10.14
TPSA131.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.09
LogP ≤ 510.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

[(2R)-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156990824
[(2R)-2-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156992478
[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156990283
[(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156990084
[(2R)-3-[(E)-icos-13-enoyl]oxy-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134747834
[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134740945
[(2R)-2-icosanoyloxy-3-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134735864
[(2R)-3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922503
[(2R)-3-henicosanoyloxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134756480
[(2S)-2-dodecanoyloxy-3-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134739835
2,3-bis[[(Z)-nonadec-10-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24779019
[2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138147370

Frequently Asked Questions

What is the IUPAC name of [3-hexadecanoyloxy-2-[(E)-10-hydroxyoctadec-12-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-hexadecanoyloxy-2-[(E)-10-hydroxyoctadec-12-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138134514) is [3-hexadecanoyloxy-2-[(E)-10-hydroxyoctadec-12-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-hexadecanoyloxy-2-[(E)-10-hydroxyoctadec-12-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-hexadecanoyloxy-2-[(E)-10-hydroxyoctadec-12-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C/CC(O)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [3-hexadecanoyloxy-2-[(E)-10-hydroxyoctadec-12-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is CFZCZDNXDGVEQY-SLEBQGDGSA-N. The full InChI is InChI=1S/C42H82NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-22-21-24-28-32-39(44)31-27-23-13-11-9-7-2/h23,27,39-40,44H,6-22,24-26,28-38H2,1-5H3/b27-23+.
What are the key properties of [3-hexadecanoyloxy-2-[(E)-10-hydroxyoctadec-12-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-hexadecanoyloxy-2-[(E)-10-hydroxyoctadec-12-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 776.09 g/mol, XLogP of 10.14, 39 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hexadecanoyloxy-2-[(E)-10-hydroxyoctadec-12-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138134514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).