1-(3-acetylphenyl)ethyl acetate

C12H14O3 — CID 155934907

IUPAC1-(3-acetylphenyl)ethyl acetate
SMILESCC(=O)OC(C)c1cccc(C(C)=O)c1
InChIInChI=1S/C12H14O3/c1-8(13)11-5-4-6-12(7-11)9(2)15-10(3)14/h4-7,9H,1-3H3
InChIKeyILAVGQGCECMLDN-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.51
Rot. Bonds3

About 1-(3-acetylphenyl)ethyl acetate

1-(3-acetylphenyl)ethyl acetate (PubChem CID 155934907) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-(3-acetylphenyl)ethyl acetate.

Molecular Properties

Compound Name1-(3-acetylphenyl)ethyl acetate
PubChem CID155934907
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name1-(3-acetylphenyl)ethyl acetate
SMILESCC(=O)OC(C)c1cccc(C(C)=O)c1
InChIInChI=1S/C12H14O3/c1-8(13)11-5-4-6-12(7-11)9(2)15-10(3)14/h4-7,9H,1-3H3
InChIKeyILAVGQGCECMLDN-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-[3-[(1R)-1-acetyloxyethyl]phenyl]ethyl] acetate
CID 11776874
[(1R)-1-(4-acetylphenyl)ethyl] acetate
CID 71348999
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
1-[3-(chloromethyl)phenyl]ethyl acetate
CID 140542956
(2R)-2-(3-acetylphenyl)propanenitrile
CID 124562052
1-[3-[hydroxy(phenyl)methyl]phenyl]ethanone
CID 58616042
4-(1-acetyloxyethyl)benzoic acid
CID 57306237
[chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate
CID 139687609
1-(3-bromophenyl)ethyl benzoate
CID 141056018
1-(1,2,3-trioxoinden-5-yl)ethyl acetate
CID 70247188
ethyl 2-(3-acetylphenyl)-2-ethoxyacetate
CID 174723952
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)ethyl acetate?
The IUPAC name of 1-(3-acetylphenyl)ethyl acetate (CID 155934907) is 1-(3-acetylphenyl)ethyl acetate.
What is the SMILES notation for 1-(3-acetylphenyl)ethyl acetate?
The canonical SMILES for 1-(3-acetylphenyl)ethyl acetate is CC(=O)OC(C)c1cccc(C(C)=O)c1.
What is the InChIKey of 1-(3-acetylphenyl)ethyl acetate?
The InChIKey is ILAVGQGCECMLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8(13)11-5-4-6-12(7-11)9(2)15-10(3)14/h4-7,9H,1-3H3.
What are the key properties of 1-(3-acetylphenyl)ethyl acetate?
1-(3-acetylphenyl)ethyl acetate has a molecular weight of 206.24 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)ethyl acetate is sourced from PubChem (CID 155934907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).