[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate

C42H81O8P — CID 134748378

IUPAC[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate
SMILESCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C42H81O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h16,18,40H,3-15,17,19-39H2,1-2H3,(H2,45,46,47)/b18-16+/t40-/m1/s1
InChIKeyLXGOEWIXSUKSHY-CRZTYIBISA-N
MW745.08 g/mol
LogP13.02
Rot. Bonds40

About [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate

[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate (PubChem CID 134748378) has the molecular formula C42H81O8P and a molecular weight of 745.08 g/mol. Its IUPAC name is [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate.

Molecular Properties

Compound Name[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate
PubChem CID134748378
Molecular FormulaC42H81O8P
Molecular Weight745.08 g/mol
Exact Mass744.57
IUPAC Name[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate
SMILESCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C42H81O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h16,18,40H,3-15,17,19-39H2,1-2H3,(H2,45,46,47)/b18-16+/t40-/m1/s1
InChIKeyLXGOEWIXSUKSHY-CRZTYIBISA-N
XLogP13.02
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.08
LogP ≤ 513.02
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'}

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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-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate?
The IUPAC name of [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate (CID 134748378) is [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate.
What is the SMILES notation for [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate?
The canonical SMILES for [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate is CCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate?
The InChIKey is LXGOEWIXSUKSHY-CRZTYIBISA-N. The full InChI is InChI=1S/C42H81O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h16,18,40H,3-15,17,19-39H2,1-2H3,(H2,45,46,47)/b18-16+/t40-/m1/s1.
What are the key properties of [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate?
[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate has a molecular weight of 745.08 g/mol, XLogP of 13.02, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate is sourced from PubChem (CID 134748378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).