[(E)-1-oxo-1-phenylhept-3-en-2-yl] acetate

C15H18O3 — CID 15652317

IUPAC[(E)-1-oxo-1-phenylhept-3-en-2-yl] acetate
SMILESCCC/C=C/C(OC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-3-4-6-11-14(18-12(2)16)15(17)13-9-7-5-8-10-13/h5-11,14H,3-4H2,1-2H3/b11-6+
InChIKeyXYEHZJMTDBYYFW-IZZDOVSWSA-N
MW246.31 g/mol
LogP3.16
Rot. Bonds6

About [(E)-1-oxo-1-phenylhept-3-en-2-yl] acetate

[(E)-1-oxo-1-phenylhept-3-en-2-yl] acetate (PubChem CID 15652317) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is [(E)-1-oxo-1-phenylhept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-1-oxo-1-phenylhept-3-en-2-yl] acetate
PubChem CID15652317
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name[(E)-1-oxo-1-phenylhept-3-en-2-yl] acetate
SMILESCCC/C=C/C(OC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-3-4-6-11-14(18-12(2)16)15(17)13-9-7-5-8-10-13/h5-11,14H,3-4H2,1-2H3/b11-6+
InChIKeyXYEHZJMTDBYYFW-IZZDOVSWSA-N
XLogP3.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-1-phenylhept-3-en-1-one
CID 102481541
(1-oxo-1-phenylhex-4-en-2-yl) acetate
CID 70447043
(2-oxo-1,2-diphenylethyl) acetate;1-phenylpropan-1-one
CID 174950193
ethyl 2-(1-acetyloxy-2-oxo-2-phenylethyl)peroxy-2-phenylacetate
CID 175543472
[(Z)-hex-2-enyl] 2-oxo-2-phenylacetate
CID 15312626
1-phenylprop-2-enyl (Z)-hex-2-enoate
CID 25179403
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
(tetrapropyl-λ5-phosphanyl) benzoate
CID 66885097
methyl (E,2R)-2-acetyloxyhexadec-3-enoate
CID 102491537
2-[(E)-hex-2-enoxy]benzoic acid
CID 15321685
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
benzene;2,2-diethoxy-1-phenylethanone;hydrate
CID 174859350

Frequently Asked Questions

What is the IUPAC name of [(E)-1-oxo-1-phenylhept-3-en-2-yl] acetate?
The IUPAC name of [(E)-1-oxo-1-phenylhept-3-en-2-yl] acetate (CID 15652317) is [(E)-1-oxo-1-phenylhept-3-en-2-yl] acetate.
What is the SMILES notation for [(E)-1-oxo-1-phenylhept-3-en-2-yl] acetate?
The canonical SMILES for [(E)-1-oxo-1-phenylhept-3-en-2-yl] acetate is CCC/C=C/C(OC(C)=O)C(=O)c1ccccc1.
What is the InChIKey of [(E)-1-oxo-1-phenylhept-3-en-2-yl] acetate?
The InChIKey is XYEHZJMTDBYYFW-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-4-6-11-14(18-12(2)16)15(17)13-9-7-5-8-10-13/h5-11,14H,3-4H2,1-2H3/b11-6+.
What are the key properties of [(E)-1-oxo-1-phenylhept-3-en-2-yl] acetate?
[(E)-1-oxo-1-phenylhept-3-en-2-yl] acetate has a molecular weight of 246.31 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-oxo-1-phenylhept-3-en-2-yl] acetate is sourced from PubChem (CID 15652317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).