[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate

C39H77O7P — CID 52929611

IUPAC[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C39H77O7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-44-36-38(37-45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h14,16,38H,3-13,15,17-37H2,1-2H3,(H2,41,42,43)/b16-14-/t38-/m1/s1
InChIKeyZUNDKJZBOMCKAH-GFPLNVHWSA-N
MW689.01 g/mol
LogP12.32
Rot. Bonds38

About [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate

[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate (PubChem CID 52929611) has the molecular formula C39H77O7P and a molecular weight of 689.01 g/mol. Its IUPAC name is [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate
PubChem CID52929611
Molecular FormulaC39H77O7P
Molecular Weight689.01 g/mol
Exact Mass688.54
IUPAC Name[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C39H77O7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-44-36-38(37-45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h14,16,38H,3-13,15,17-37H2,1-2H3,(H2,41,42,43)/b16-14-/t38-/m1/s1
InChIKeyZUNDKJZBOMCKAH-GFPLNVHWSA-N
XLogP12.32
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.01
LogP ≤ 512.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
CID 52929603
[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 52929617
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929647
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate
CID 52929645
(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate
CID 10054421
2-amino-3-hydroxypropanoic acid;(1-hexadecoxy-3-phosphonooxypropan-2-yl) (Z)-octadec-9-enoate
CID 174654135
[2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate
CID 138237615
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] nonadecanoate
CID 134784155
(1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138305064
(1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-hexadec-9-enoate
CID 138217962
[(2R)-1-[(E)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (E)-octadec-9-enoate
CID 134738136
[(2R)-1-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929097

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate?
The IUPAC name of [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate (CID 52929611) is [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate.
What is the SMILES notation for [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate?
The canonical SMILES for [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate?
The InChIKey is ZUNDKJZBOMCKAH-GFPLNVHWSA-N. The full InChI is InChI=1S/C39H77O7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-44-36-38(37-45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h14,16,38H,3-13,15,17-37H2,1-2H3,(H2,41,42,43)/b16-14-/t38-/m1/s1.
What are the key properties of [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate?
[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate has a molecular weight of 689.01 g/mol, XLogP of 12.32, 38 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate is sourced from PubChem (CID 52929611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).