[(E)-11-hydroxy-7-oxo-1-phenylundec-2-enyl] acetate

C19H26O4 — CID 135077924

IUPAC[(E)-11-hydroxy-7-oxo-1-phenylundec-2-enyl] acetate
SMILESCC(=O)OC(/C=C/CCCC(=O)CCCCO)c1ccccc1
InChIInChI=1S/C19H26O4/c1-16(21)23-19(17-10-4-2-5-11-17)14-7-3-6-12-18(22)13-8-9-15-20/h2,4-5,7,10-11,14,19-20H,3,6,8-9,12-13,15H2,1H3/b14-7+
InChIKeyOOZBILJOFZFIGO-VGOFMYFVSA-N
MW318.41 g/mol
LogP3.75
Rot. Bonds11

About [(E)-11-hydroxy-7-oxo-1-phenylundec-2-enyl] acetate

[(E)-11-hydroxy-7-oxo-1-phenylundec-2-enyl] acetate (PubChem CID 135077924) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is [(E)-11-hydroxy-7-oxo-1-phenylundec-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-11-hydroxy-7-oxo-1-phenylundec-2-enyl] acetate
PubChem CID135077924
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name[(E)-11-hydroxy-7-oxo-1-phenylundec-2-enyl] acetate
SMILESCC(=O)OC(/C=C/CCCC(=O)CCCCO)c1ccccc1
InChIInChI=1S/C19H26O4/c1-16(21)23-19(17-10-4-2-5-11-17)14-7-3-6-12-18(22)13-8-9-15-20/h2,4-5,7,10-11,14,19-20H,3,6,8-9,12-13,15H2,1H3/b14-7+
InChIKeyOOZBILJOFZFIGO-VGOFMYFVSA-N
XLogP3.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyl butyrate
CID 7650
1-Phenylethyl propionate
CID 8432
Benzyl isovalerate
CID 7651
Benzyl hexanoate
CID 23367
Benzyl propionate
CID 31219
1-Phenylethyl Acetate
CID 62341
Benzyl acetoacetate
CID 142266
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
Benzyl laurate
CID 8791
Benzyl pentanoate
CID 82584
Benzyl 2-methylbutyrate
CID 91849

Frequently Asked Questions

What is the IUPAC name of [(E)-11-hydroxy-7-oxo-1-phenylundec-2-enyl] acetate?
The IUPAC name of [(E)-11-hydroxy-7-oxo-1-phenylundec-2-enyl] acetate (CID 135077924) is [(E)-11-hydroxy-7-oxo-1-phenylundec-2-enyl] acetate.
What is the SMILES notation for [(E)-11-hydroxy-7-oxo-1-phenylundec-2-enyl] acetate?
The canonical SMILES for [(E)-11-hydroxy-7-oxo-1-phenylundec-2-enyl] acetate is CC(=O)OC(/C=C/CCCC(=O)CCCCO)c1ccccc1.
What is the InChIKey of [(E)-11-hydroxy-7-oxo-1-phenylundec-2-enyl] acetate?
The InChIKey is OOZBILJOFZFIGO-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H26O4/c1-16(21)23-19(17-10-4-2-5-11-17)14-7-3-6-12-18(22)13-8-9-15-20/h2,4-5,7,10-11,14,19-20H,3,6,8-9,12-13,15H2,1H3/b14-7+.
What are the key properties of [(E)-11-hydroxy-7-oxo-1-phenylundec-2-enyl] acetate?
[(E)-11-hydroxy-7-oxo-1-phenylundec-2-enyl] acetate has a molecular weight of 318.41 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-11-hydroxy-7-oxo-1-phenylundec-2-enyl] acetate is sourced from PubChem (CID 135077924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).