[(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

C36H65O9P — CID 156971027

IUPAC[(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
SMILESCCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)O
InChIInChI=1S/C36H65O9P/c1-4-5-20-26-33(37)27-22-17-13-9-7-11-15-19-24-29-36(39)45-34(31-44-46(40,41)42)30-43-35(38)28-23-18-14-10-6-8-12-16-21-25-32(2)3/h13,17,22,27,32,34H,4-12,14-16,18-21,23-26,28-31H2,1-3H3,(H2,40,41,42)/b17-13-,27-22+/t34-/m1/s1
InChIKeyXVRWIZWJWLGVPE-MYGBBGJVSA-N
MW672.88 g/mol
LogP9.49
Rot. Bonds32

About [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

[(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (PubChem CID 156971027) has the molecular formula C36H65O9P and a molecular weight of 672.88 g/mol. Its IUPAC name is [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

Molecular Properties

Compound Name[(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
PubChem CID156971027
Molecular FormulaC36H65O9P
Molecular Weight672.88 g/mol
Exact Mass672.44
IUPAC Name[(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
SMILESCCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)O
InChIInChI=1S/C36H65O9P/c1-4-5-20-26-33(37)27-22-17-13-9-7-11-15-19-24-29-36(39)45-34(31-44-46(40,41)42)30-43-35(38)28-23-18-14-10-6-8-12-16-21-25-32(2)3/h13,17,22,27,32,34H,4-12,14-16,18-21,23-26,28-31H2,1-3H3,(H2,40,41,42)/b17-13-,27-22+/t34-/m1/s1
InChIKeyXVRWIZWJWLGVPE-MYGBBGJVSA-N
XLogP9.49
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.88
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate
CID 156971650
[(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate
CID 156971544
[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 156970822
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 156966668
[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] nonadecanoate
CID 156967812
[(2R)-1-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate
CID 156968019
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 156966670
[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate
CID 156970615
[(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 156967083
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 156978187
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 156978708
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 156978604

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?
The IUPAC name of [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (CID 156971027) is [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.
What is the SMILES notation for [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?
The canonical SMILES for [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?
The InChIKey is XVRWIZWJWLGVPE-MYGBBGJVSA-N. The full InChI is InChI=1S/C36H65O9P/c1-4-5-20-26-33(37)27-22-17-13-9-7-11-15-19-24-29-36(39)45-34(31-44-46(40,41)42)30-43-35(38)28-23-18-14-10-6-8-12-16-21-25-32(2)3/h13,17,22,27,32,34H,4-12,14-16,18-21,23-26,28-31H2,1-3H3,(H2,40,41,42)/b17-13-,27-22+/t34-/m1/s1.
What are the key properties of [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?
[(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate has a molecular weight of 672.88 g/mol, XLogP of 9.49, 32 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is sourced from PubChem (CID 156971027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).