[(E)-5-oxo-3-phenylhex-2-en-2-yl] acetate

C14H16O3 — CID 5372893

IUPAC[(E)-5-oxo-3-phenylhex-2-en-2-yl] acetate
SMILESCC(=O)C/C(=C(/C)OC(C)=O)c1ccccc1
InChIInChI=1S/C14H16O3/c1-10(15)9-14(11(2)17-12(3)16)13-7-5-4-6-8-13/h4-8H,9H2,1-3H3/b14-11+
InChIKeyJUQMEKVRPXAUFE-SDNWHVSQSA-N
MW232.28 g/mol
LogP2.96
Rot. Bonds4

About [(E)-5-oxo-3-phenylhex-2-en-2-yl] acetate

[(E)-5-oxo-3-phenylhex-2-en-2-yl] acetate (PubChem CID 5372893) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is [(E)-5-oxo-3-phenylhex-2-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-5-oxo-3-phenylhex-2-en-2-yl] acetate
PubChem CID5372893
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name[(E)-5-oxo-3-phenylhex-2-en-2-yl] acetate
SMILESCC(=O)C/C(=C(/C)OC(C)=O)c1ccccc1
InChIInChI=1S/C14H16O3/c1-10(15)9-14(11(2)17-12(3)16)13-7-5-4-6-8-13/h4-8H,9H2,1-3H3/b14-11+
InChIKeyJUQMEKVRPXAUFE-SDNWHVSQSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate
CID 101492463
CID 162308474
CID 162308474
erbium;1-phenylbutane-1,3-dione
CID 175058632
[acetyloxy(phenyl)methylidene]manganese
CID 135047264
3-oxobutanoic acid;1-phenylethanone
CID 67450141
[(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate
CID 132538322
chloro 2-methyl-3-phenylpent-2-enoate
CID 174505232
ethyl (E)-2-methyl-3-phenylpent-2-enoate
CID 11310524
ethyl 4-methyl-3-phenylpent-3-enoate
CID 14521609
ethyl (Z)-2-methyl-3-phenylpent-2-enoate
CID 15743107
(E)-2-methyl-3-phenylpent-2-enamide
CID 66881626
2-acetyl-3-phenylpent-2-enoic acid
CID 150438559

Frequently Asked Questions

What is the IUPAC name of [(E)-5-oxo-3-phenylhex-2-en-2-yl] acetate?
The IUPAC name of [(E)-5-oxo-3-phenylhex-2-en-2-yl] acetate (CID 5372893) is [(E)-5-oxo-3-phenylhex-2-en-2-yl] acetate.
What is the SMILES notation for [(E)-5-oxo-3-phenylhex-2-en-2-yl] acetate?
The canonical SMILES for [(E)-5-oxo-3-phenylhex-2-en-2-yl] acetate is CC(=O)C/C(=C(/C)OC(C)=O)c1ccccc1.
What is the InChIKey of [(E)-5-oxo-3-phenylhex-2-en-2-yl] acetate?
The InChIKey is JUQMEKVRPXAUFE-SDNWHVSQSA-N. The full InChI is InChI=1S/C14H16O3/c1-10(15)9-14(11(2)17-12(3)16)13-7-5-4-6-8-13/h4-8H,9H2,1-3H3/b14-11+.
What are the key properties of [(E)-5-oxo-3-phenylhex-2-en-2-yl] acetate?
[(E)-5-oxo-3-phenylhex-2-en-2-yl] acetate has a molecular weight of 232.28 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-oxo-3-phenylhex-2-en-2-yl] acetate is sourced from PubChem (CID 5372893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).