[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate

C44H85O8P — CID 134746381

IUPAC[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate
SMILESCCCCCCCCCC/C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C44H85O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49)52-44(46)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h27,29,42H,3-26,28,30-41H2,1-2H3,(H2,47,48,49)/b29-27+/t42-/m1/s1
InChIKeyLFOLVVYOXIMSRK-FPBYNKDWSA-N
MW773.13 g/mol
LogP13.80
Rot. Bonds42

About [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate

[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate (PubChem CID 134746381) has the molecular formula C44H85O8P and a molecular weight of 773.13 g/mol. Its IUPAC name is [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate.

Molecular Properties

Compound Name[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate
PubChem CID134746381
Molecular FormulaC44H85O8P
Molecular Weight773.13 g/mol
Exact Mass772.60
IUPAC Name[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate
SMILESCCCCCCCCCC/C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C44H85O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49)52-44(46)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h27,29,42H,3-26,28,30-41H2,1-2H3,(H2,47,48,49)/b29-27+/t42-/m1/s1
InChIKeyLFOLVVYOXIMSRK-FPBYNKDWSA-N
XLogP13.80
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.13
LogP ≤ 513.80
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-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate 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
(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
[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate
CID 134748378

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate?
The IUPAC name of [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate (CID 134746381) is [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate.
What is the SMILES notation for [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate?
The canonical SMILES for [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate is CCCCCCCCCC/C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate?
The InChIKey is LFOLVVYOXIMSRK-FPBYNKDWSA-N. The full InChI is InChI=1S/C44H85O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49)52-44(46)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h27,29,42H,3-26,28,30-41H2,1-2H3,(H2,47,48,49)/b29-27+/t42-/m1/s1.
What are the key properties of [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate?
[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate has a molecular weight of 773.13 g/mol, XLogP of 13.80, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate is sourced from PubChem (CID 134746381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).