[(2R)-3-decanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C36H68NO8P — CID 134768271

IUPAC[(2R)-3-decanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C36H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37(3,4)5)32-42-35(38)28-26-24-22-13-11-9-7-2/h17-18,20-21,34H,6-16,19,22-33H2,1-5H3/b18-17+,21-20+/t34-/m1/s1
InChIKeySVVOCVKLODMXRK-SFUQCEFPSA-N
MW673.91 g/mol
LogP8.60
Rot. Bonds32

About [(2R)-3-decanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-decanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134768271) has the molecular formula C36H68NO8P and a molecular weight of 673.91 g/mol. Its IUPAC name is [(2R)-3-decanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-decanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134768271
Molecular FormulaC36H68NO8P
Molecular Weight673.91 g/mol
Exact Mass673.47
IUPAC Name[(2R)-3-decanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C36H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37(3,4)5)32-42-35(38)28-26-24-22-13-11-9-7-2/h17-18,20-21,34H,6-16,19,22-33H2,1-5H3/b18-17+,21-20+/t34-/m1/s1
InChIKeySVVOCVKLODMXRK-SFUQCEFPSA-N
XLogP8.60
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.91
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(2R)-3-decanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134778084
[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134720141
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923223
[3-hexanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138163161
[3-decanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138233380
[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134761271
[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138194026
[(2R)-3-[(6E,9E)-octadeca-6,9-dienoyl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134774291
[(2R)-2,3-bis[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923667
[(2R)-2-nonadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922735
[(2R)-2-docosanoyloxy-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923661
[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922667

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-decanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-decanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134768271) is [(2R)-3-decanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-decanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-decanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2R)-3-decanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is SVVOCVKLODMXRK-SFUQCEFPSA-N. The full InChI is InChI=1S/C36H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37(3,4)5)32-42-35(38)28-26-24-22-13-11-9-7-2/h17-18,20-21,34H,6-16,19,22-33H2,1-5H3/b18-17+,21-20+/t34-/m1/s1.
What are the key properties of [(2R)-3-decanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-decanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 673.91 g/mol, XLogP of 8.60, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-decanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134768271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).