[(2R)-3-tetradecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C36H70NO8P — CID 134767247

IUPAC[(2R)-3-tetradecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C36H70NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h13,15,34H,6-12,14,16-33H2,1-5H3/b15-13+/t34-/m1/s1
InChIKeySNDOMDWDQRZWFS-SOSJIZJXSA-N
MW675.93 g/mol
LogP8.83
Rot. Bonds33

About [(2R)-3-tetradecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-tetradecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134767247) has the molecular formula C36H70NO8P and a molecular weight of 675.93 g/mol. Its IUPAC name is [(2R)-3-tetradecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-tetradecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134767247
Molecular FormulaC36H70NO8P
Molecular Weight675.93 g/mol
Exact Mass675.48
IUPAC Name[(2R)-3-tetradecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C36H70NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h13,15,34H,6-12,14,16-33H2,1-5H3/b15-13+/t34-/m1/s1
InChIKeySNDOMDWDQRZWFS-SOSJIZJXSA-N
XLogP8.83
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.93
LogP ≤ 58.83
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-tetradecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-3-[(E)-octadec-9-enoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134774790
[(2R)-3-[(Z)-nonadec-9-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922997
[(2R)-3-henicosanoyloxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134732825
[3-henicosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138186459
[(2R)-3-[(E)-octadec-13-enoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134753523
[(2R)-3-[(Z)-tetracos-15-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53479489
[2-[(Z)-docos-13-enoyl]oxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138224602
[(2R)-2,3-bis[[(Z)-tetracos-15-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 6452499
[(2R)-2-henicosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922569
[(2R)-3-[(E)-heptadec-9-enoyl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134718989
[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922661
[(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923391

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-tetradecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-tetradecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134767247) is [(2R)-3-tetradecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-tetradecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-tetradecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2R)-3-tetradecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is SNDOMDWDQRZWFS-SOSJIZJXSA-N. The full InChI is InChI=1S/C36H70NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h13,15,34H,6-12,14,16-33H2,1-5H3/b15-13+/t34-/m1/s1.
What are the key properties of [(2R)-3-tetradecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-tetradecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 675.93 g/mol, XLogP of 8.83, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-tetradecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134767247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).