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

C43H85O7P — CID 52929730

IUPAC[(2R)-1-[(Z)-icos-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H85O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-48-40-42(41-49-51(45,46)47)50-43(44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,39,42H,3-36,38,40-41H2,1-2H3,(H2,45,46,47)/b39-37-/t42-/m1/s1
InChIKeyALOBECCBIWORBR-QBQOASDNSA-N
MW745.12 g/mol
LogP14.23
Rot. Bonds42

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

[(2R)-1-[(Z)-icos-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate (PubChem CID 52929730) has the molecular formula C43H85O7P and a molecular weight of 745.12 g/mol. Its IUPAC name is [(2R)-1-[(Z)-icos-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate.

Molecular Properties

Compound Name[(2R)-1-[(Z)-icos-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate
PubChem CID52929730
Molecular FormulaC43H85O7P
Molecular Weight745.12 g/mol
Exact Mass744.60
IUPAC Name[(2R)-1-[(Z)-icos-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H85O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-48-40-42(41-49-51(45,46)47)50-43(44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,39,42H,3-36,38,40-41H2,1-2H3,(H2,45,46,47)/b39-37-/t42-/m1/s1
InChIKeyALOBECCBIWORBR-QBQOASDNSA-N
XLogP14.23
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.12
LogP ≤ 514.23
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)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate
CID 52929701
[(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] tridecanoate
CID 52929657
[(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-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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(Z)-icos-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate?
The IUPAC name of [(2R)-1-[(Z)-icos-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate (CID 52929730) is [(2R)-1-[(Z)-icos-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate.
What is the SMILES notation for [(2R)-1-[(Z)-icos-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate?
The canonical SMILES for [(2R)-1-[(Z)-icos-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate is CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-[(Z)-icos-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate?
The InChIKey is ALOBECCBIWORBR-QBQOASDNSA-N. The full InChI is InChI=1S/C43H85O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-48-40-42(41-49-51(45,46)47)50-43(44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,39,42H,3-36,38,40-41H2,1-2H3,(H2,45,46,47)/b39-37-/t42-/m1/s1.
What are the key properties of [(2R)-1-[(Z)-icos-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate?
[(2R)-1-[(Z)-icos-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate has a molecular weight of 745.12 g/mol, XLogP of 14.23, 42 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(Z)-icos-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate is sourced from PubChem (CID 52929730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).