[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate

C39H73O8P — CID 134768062

IUPAC[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate
SMILESC=CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C/CCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h4,27,29,37H,2-3,5-26,28,30-36H2,1H3,(H2,42,43,44)/b29-27+/t37-/m1/s1
InChIKeySUAVJRPUAJJAMT-DTCCVWPQSA-N
MW700.98 g/mol
LogP11.63
Rot. Bonds37

About [(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate

[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate (PubChem CID 134768062) has the molecular formula C39H73O8P and a molecular weight of 700.98 g/mol. Its IUPAC name is [(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate.

Molecular Properties

Compound Name[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate
PubChem CID134768062
Molecular FormulaC39H73O8P
Molecular Weight700.98 g/mol
Exact Mass700.50
IUPAC Name[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate
SMILESC=CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C/CCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h4,27,29,37H,2-3,5-26,28,30-36H2,1H3,(H2,42,43,44)/b29-27+/t37-/m1/s1
InChIKeySUAVJRPUAJJAMT-DTCCVWPQSA-N
XLogP11.63
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.98
LogP ≤ 511.63
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-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate with MolForge

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Related Compounds

[(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate
CID 134742323
[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-docos-13-enoate
CID 134725611
[(2R)-2-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropyl] hexacosanoate
CID 134747459
[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] octadecanoate
CID 134739666
[(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134772945
[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadec-17-enoate
CID 134753864
[(2R)-1-octadec-17-enoyloxy-3-phosphonooxypropan-2-yl] (9E,11E)-octadeca-9,11-dienoate
CID 134758213
[(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134741911
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate
CID 52928787
[(2R)-2-[(E)-icos-13-enoyl]oxy-3-phosphonooxypropyl] tricosanoate
CID 134772361
[1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate
CID 138284894
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (E)-icos-11-enoate
CID 134754229

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate?
The IUPAC name of [(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate (CID 134768062) is [(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate.
What is the SMILES notation for [(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate?
The canonical SMILES for [(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate is C=CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C/CCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate?
The InChIKey is SUAVJRPUAJJAMT-DTCCVWPQSA-N. The full InChI is InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h4,27,29,37H,2-3,5-26,28,30-36H2,1H3,(H2,42,43,44)/b29-27+/t37-/m1/s1.
What are the key properties of [(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate?
[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate has a molecular weight of 700.98 g/mol, XLogP of 11.63, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate is sourced from PubChem (CID 134768062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).