[(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate

C43H83O8P — CID 134741911

IUPAC[(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate
SMILESCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H83O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h12,14,41H,3-11,13,15-40H2,1-2H3,(H2,46,47,48)/b14-12+/t41-/m1/s1
InChIKeyJQGASKSKCOPSQL-MIYHSBMDSA-N
MW759.10 g/mol
LogP13.41
Rot. Bonds41

About [(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate

[(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate (PubChem CID 134741911) has the molecular formula C43H83O8P and a molecular weight of 759.10 g/mol. Its IUPAC name is [(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate.

Molecular Properties

Compound Name[(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate
PubChem CID134741911
Molecular FormulaC43H83O8P
Molecular Weight759.10 g/mol
Exact Mass758.58
IUPAC Name[(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate
SMILESCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H83O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h12,14,41H,3-11,13,15-40H2,1-2H3,(H2,46,47,48)/b14-12+/t41-/m1/s1
InChIKeyJQGASKSKCOPSQL-MIYHSBMDSA-N
XLogP13.41
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.10
LogP ≤ 513.41
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)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate?
The IUPAC name of [(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate (CID 134741911) is [(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate.
What is the SMILES notation for [(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate?
The canonical SMILES for [(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate is CCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate?
The InChIKey is JQGASKSKCOPSQL-MIYHSBMDSA-N. The full InChI is InChI=1S/C43H83O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h12,14,41H,3-11,13,15-40H2,1-2H3,(H2,46,47,48)/b14-12+/t41-/m1/s1.
What are the key properties of [(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate?
[(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate has a molecular weight of 759.10 g/mol, XLogP of 13.41, 41 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 134741911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).