[(2R)-2-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate

C34H65O8P — CID 52928785

IUPAC[(2R)-2-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate
SMILESCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C34H65O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,32H,3-11,13,15-31H2,1-2H3,(H2,37,38,39)/b14-12-/t32-/m1/s1
InChIKeyFPBYDEWCXNEJPA-AXLWDLOMSA-N
MW632.86 g/mol
LogP9.90
Rot. Bonds32

About [(2R)-2-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate

[(2R)-2-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate (PubChem CID 52928785) has the molecular formula C34H65O8P and a molecular weight of 632.86 g/mol. Its IUPAC name is [(2R)-2-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-2-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate
PubChem CID52928785
Molecular FormulaC34H65O8P
Molecular Weight632.86 g/mol
Exact Mass632.44
IUPAC Name[(2R)-2-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate
SMILESCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C34H65O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,32H,3-11,13,15-31H2,1-2H3,(H2,37,38,39)/b14-12-/t32-/m1/s1
InChIKeyFPBYDEWCXNEJPA-AXLWDLOMSA-N
XLogP9.90
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.86
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze [(2R)-2-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate with MolForge

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Related Compounds

[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate
CID 52929535
[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (Z)-icos-11-enoate
CID 131821977
[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate
CID 134746381
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138159754
[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
CID 52928919
(1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-octadec-9-enoate
CID 138248355
[(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate
CID 172877860
[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate
CID 52928822
[2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate
CID 138237615
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] nonadecanoate
CID 134784155
[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (E)-octadec-9-enoate
CID 134740038
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] icosanoate
CID 134723861

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate?
The IUPAC name of [(2R)-2-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate (CID 52928785) is [(2R)-2-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-2-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-2-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate is CCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate?
The InChIKey is FPBYDEWCXNEJPA-AXLWDLOMSA-N. The full InChI is InChI=1S/C34H65O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,32H,3-11,13,15-31H2,1-2H3,(H2,37,38,39)/b14-12-/t32-/m1/s1.
What are the key properties of [(2R)-2-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate?
[(2R)-2-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate has a molecular weight of 632.86 g/mol, XLogP of 9.90, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate is sourced from PubChem (CID 52928785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).