[(E,3R)-5-oxo-1-phenyldec-1-en-3-yl] benzoate

C23H26O3 — CID 165413328

IUPAC[(E,3R)-5-oxo-1-phenyldec-1-en-3-yl] benzoate
SMILESCCCCCC(=O)C[C@H](/C=C/c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C23H26O3/c1-2-3-6-15-21(24)18-22(17-16-19-11-7-4-8-12-19)26-23(25)20-13-9-5-10-14-20/h4-5,7-14,16-17,22H,2-3,6,15,18H2,1H3/b17-16+/t22-/m0/s1
InChIKeySYYAMEPFKWNOJP-QWYDYZLZSA-N
MW350.46 g/mol
LogP5.46
Rot. Bonds10

About [(E,3R)-5-oxo-1-phenyldec-1-en-3-yl] benzoate

[(E,3R)-5-oxo-1-phenyldec-1-en-3-yl] benzoate (PubChem CID 165413328) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(E,3R)-5-oxo-1-phenyldec-1-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E,3R)-5-oxo-1-phenyldec-1-en-3-yl] benzoate
PubChem CID165413328
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name[(E,3R)-5-oxo-1-phenyldec-1-en-3-yl] benzoate
SMILESCCCCCC(=O)C[C@H](/C=C/c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C23H26O3/c1-2-3-6-15-21(24)18-22(17-16-19-11-7-4-8-12-19)26-23(25)20-13-9-5-10-14-20/h4-5,7-14,16-17,22H,2-3,6,15,18H2,1H3/b17-16+/t22-/m0/s1
InChIKeySYYAMEPFKWNOJP-QWYDYZLZSA-N
XLogP5.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,3R)-5-oxo-1-phenyldec-1-en-3-yl] benzoate?
The IUPAC name of [(E,3R)-5-oxo-1-phenyldec-1-en-3-yl] benzoate (CID 165413328) is [(E,3R)-5-oxo-1-phenyldec-1-en-3-yl] benzoate.
What is the SMILES notation for [(E,3R)-5-oxo-1-phenyldec-1-en-3-yl] benzoate?
The canonical SMILES for [(E,3R)-5-oxo-1-phenyldec-1-en-3-yl] benzoate is CCCCCC(=O)C[C@H](/C=C/c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(E,3R)-5-oxo-1-phenyldec-1-en-3-yl] benzoate?
The InChIKey is SYYAMEPFKWNOJP-QWYDYZLZSA-N. The full InChI is InChI=1S/C23H26O3/c1-2-3-6-15-21(24)18-22(17-16-19-11-7-4-8-12-19)26-23(25)20-13-9-5-10-14-20/h4-5,7-14,16-17,22H,2-3,6,15,18H2,1H3/b17-16+/t22-/m0/s1.
What are the key properties of [(E,3R)-5-oxo-1-phenyldec-1-en-3-yl] benzoate?
[(E,3R)-5-oxo-1-phenyldec-1-en-3-yl] benzoate has a molecular weight of 350.46 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-5-oxo-1-phenyldec-1-en-3-yl] benzoate is sourced from PubChem (CID 165413328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).