[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

C37H67O9P — CID 156966668

IUPAC[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
SMILESCCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C37H67O9P/c1-3-5-7-9-11-12-13-14-15-16-18-22-26-30-36(39)44-32-35(33-45-47(41,42)43)46-37(40)31-27-23-19-21-25-29-34(38)28-24-20-17-10-8-6-4-2/h17,20,24,28,35H,3-16,18-19,21-23,25-27,29-33H2,1-2H3,(H2,41,42,43)/b20-17-,28-24+/t35-/m1/s1
InChIKeySGHGYOBAYZANJR-LVNQSDLYSA-N
MW686.91 g/mol
LogP10.02
Rot. Bonds34

About [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (PubChem CID 156966668) has the molecular formula C37H67O9P and a molecular weight of 686.91 g/mol. Its IUPAC name is [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

Molecular Properties

Compound Name[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
PubChem CID156966668
Molecular FormulaC37H67O9P
Molecular Weight686.91 g/mol
Exact Mass686.45
IUPAC Name[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
SMILESCCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C37H67O9P/c1-3-5-7-9-11-12-13-14-15-16-18-22-26-30-36(39)44-32-35(33-45-47(41,42)43)46-37(40)31-27-23-19-21-25-29-34(38)28-24-20-17-10-8-6-4-2/h17,20,24,28,35H,3-16,18-19,21-23,25-27,29-33H2,1-2H3,(H2,41,42,43)/b20-17-,28-24+/t35-/m1/s1
InChIKeySGHGYOBAYZANJR-LVNQSDLYSA-N
XLogP10.02
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.91
LogP ≤ 510.02
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)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate with MolForge

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Launch Full Analysis

Related Compounds

[(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)-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)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?
The IUPAC name of [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (CID 156966668) is [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.
What is the SMILES notation for [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?
The canonical SMILES for [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?
The InChIKey is SGHGYOBAYZANJR-LVNQSDLYSA-N. The full InChI is InChI=1S/C37H67O9P/c1-3-5-7-9-11-12-13-14-15-16-18-22-26-30-36(39)44-32-35(33-45-47(41,42)43)46-37(40)31-27-23-19-21-25-29-34(38)28-24-20-17-10-8-6-4-2/h17,20,24,28,35H,3-16,18-19,21-23,25-27,29-33H2,1-2H3,(H2,41,42,43)/b20-17-,28-24+/t35-/m1/s1.
What are the key properties of [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate has a molecular weight of 686.91 g/mol, XLogP of 10.02, 34 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is sourced from PubChem (CID 156966668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).