[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] nonadecanoate

C40H73O9P — CID 156967812

IUPAC[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC
InChIInChI=1S/C40H73O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-19-22-25-29-33-39(42)47-35-38(36-48-50(44,45)46)49-40(43)34-30-26-23-20-17-18-21-24-28-32-37(41)31-27-6-4-2/h21,24,28,32,38H,3-20,22-23,25-27,29-31,33-36H2,1-2H3,(H2,44,45,46)/b24-21-,32-28+/t38-/m1/s1
InChIKeyYZMGOMYOZHXYRY-XRCKENFFSA-N
MW728.99 g/mol
LogP11.19
Rot. Bonds37

About [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] nonadecanoate

[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] nonadecanoate (PubChem CID 156967812) has the molecular formula C40H73O9P and a molecular weight of 728.99 g/mol. Its IUPAC name is [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] nonadecanoate.

Molecular Properties

Compound Name[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] nonadecanoate
PubChem CID156967812
Molecular FormulaC40H73O9P
Molecular Weight728.99 g/mol
Exact Mass728.50
IUPAC Name[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC
InChIInChI=1S/C40H73O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-19-22-25-29-33-39(42)47-35-38(36-48-50(44,45)46)49-40(43)34-30-26-23-20-17-18-21-24-28-32-37(41)31-27-6-4-2/h21,24,28,32,38H,3-20,22-23,25-27,29-31,33-36H2,1-2H3,(H2,44,45,46)/b24-21-,32-28+/t38-/m1/s1
InChIKeyYZMGOMYOZHXYRY-XRCKENFFSA-N
XLogP11.19
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.99
LogP ≤ 511.19
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'}

Analyze [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] nonadecanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 156966668
[(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)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 156967083
[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 156968228
[(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 156971027
[(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-[(9Z,11Z)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
CID 156967289
[(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (9E,11E)-octadeca-9,11-dienoate
CID 134725144
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 156976216

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] nonadecanoate?
The IUPAC name of [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] nonadecanoate (CID 156967812) is [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] nonadecanoate.
What is the SMILES notation for [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] nonadecanoate?
The canonical SMILES for [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC.
What is the InChIKey of [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] nonadecanoate?
The InChIKey is YZMGOMYOZHXYRY-XRCKENFFSA-N. The full InChI is InChI=1S/C40H73O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-19-22-25-29-33-39(42)47-35-38(36-48-50(44,45)46)49-40(43)34-30-26-23-20-17-18-21-24-28-32-37(41)31-27-6-4-2/h21,24,28,32,38H,3-20,22-23,25-27,29-31,33-36H2,1-2H3,(H2,44,45,46)/b24-21-,32-28+/t38-/m1/s1.
What are the key properties of [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] nonadecanoate?
[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] nonadecanoate has a molecular weight of 728.99 g/mol, XLogP of 11.19, 37 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] nonadecanoate is sourced from PubChem (CID 156967812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).