[(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate

C41H81O7P — CID 52929701

IUPAC[(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H81O7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,37,40H,3-34,36,38-39H2,1-2H3,(H2,43,44,45)/b37-35-/t40-/m1/s1
InChIKeyPIWZJKDYWHKJEL-MLNKCZLHSA-N
MW717.07 g/mol
LogP13.45
Rot. Bonds40

About [(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate

[(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate (PubChem CID 52929701) has the molecular formula C41H81O7P and a molecular weight of 717.07 g/mol. Its IUPAC name is [(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate.

Molecular Properties

Compound Name[(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate
PubChem CID52929701
Molecular FormulaC41H81O7P
Molecular Weight717.07 g/mol
Exact Mass716.57
IUPAC Name[(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H81O7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,37,40H,3-34,36,38-39H2,1-2H3,(H2,43,44,45)/b37-35-/t40-/m1/s1
InChIKeyPIWZJKDYWHKJEL-MLNKCZLHSA-N
XLogP13.45
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.07
LogP ≤ 513.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] tridecanoate
CID 52929657
[(2R)-1-[(Z)-icos-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate
CID 52929730
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate?
The IUPAC name of [(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate (CID 52929701) is [(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate.
What is the SMILES notation for [(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate?
The canonical SMILES for [(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate is CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate?
The InChIKey is PIWZJKDYWHKJEL-MLNKCZLHSA-N. The full InChI is InChI=1S/C41H81O7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,37,40H,3-34,36,38-39H2,1-2H3,(H2,43,44,45)/b37-35-/t40-/m1/s1.
What are the key properties of [(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate?
[(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate has a molecular weight of 717.07 g/mol, XLogP of 13.45, 40 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate is sourced from PubChem (CID 52929701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).