[(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate

C37H67O9P — CID 156971170

IUPAC[(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
SMILESCC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C37H67O9P/c1-4-5-21-27-34(38)28-23-18-14-10-8-12-15-19-24-29-36(39)44-31-35(32-45-47(41,42)43)46-37(40)30-25-20-16-11-7-6-9-13-17-22-26-33(2)3/h5,14,18,21,23,28,33-35,38H,4,6-13,15-17,19-20,22,24-27,29-32H2,1-3H3,(H2,41,42,43)/b18-14+,21-5+,28-23+/t34?,35-/m1/s1
InChIKeyDRITVQRWHZKPIC-YXTNZHQVSA-N
MW686.91 g/mol
LogP9.45
Rot. Bonds32

About [(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate

[(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate (PubChem CID 156971170) has the molecular formula C37H67O9P and a molecular weight of 686.91 g/mol. Its IUPAC name is [(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate.

Molecular Properties

Compound Name[(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
PubChem CID156971170
Molecular FormulaC37H67O9P
Molecular Weight686.91 g/mol
Exact Mass686.45
IUPAC Name[(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
SMILESCC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C37H67O9P/c1-4-5-21-27-34(38)28-23-18-14-10-8-12-15-19-24-29-36(39)44-31-35(32-45-47(41,42)43)46-37(40)30-25-20-16-11-7-6-9-13-17-22-26-33(2)3/h5,14,18,21,23,28,33-35,38H,4,6-13,15-17,19-20,22,24-27,29-32H2,1-3H3,(H2,41,42,43)/b18-14+,21-5+,28-23+/t34?,35-/m1/s1
InChIKeyDRITVQRWHZKPIC-YXTNZHQVSA-N
XLogP9.45
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.91
LogP ≤ 59.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'polyene', 'substructure': 'N/A'}

Analyze [(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate with MolForge

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Related Compounds

[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate
CID 156971688
[(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
CID 156971455
[(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate
CID 156971767
[(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate
CID 156968889
[(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 156967019
[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 156970029
[(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate
CID 156969824
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 156966812
[(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
CID 156971683
[(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate
CID 156971883
[(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
CID 156971057
[(2R)-1-(14-methylpentadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
CID 156971147

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?
The IUPAC name of [(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate (CID 156971170) is [(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate.
What is the SMILES notation for [(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?
The canonical SMILES for [(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate is CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?
The InChIKey is DRITVQRWHZKPIC-YXTNZHQVSA-N. The full InChI is InChI=1S/C37H67O9P/c1-4-5-21-27-34(38)28-23-18-14-10-8-12-15-19-24-29-36(39)44-31-35(32-45-47(41,42)43)46-37(40)30-25-20-16-11-7-6-9-13-17-22-26-33(2)3/h5,14,18,21,23,28,33-35,38H,4,6-13,15-17,19-20,22,24-27,29-32H2,1-3H3,(H2,41,42,43)/b18-14+,21-5+,28-23+/t34?,35-/m1/s1.
What are the key properties of [(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?
[(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate has a molecular weight of 686.91 g/mol, XLogP of 9.45, 32 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate is sourced from PubChem (CID 156971170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).