1-(2-acetylphenyl)ethanone;1-(3-acetylphenyl)ethanone;1-(4-prop-1-en-2-ylphenyl)ethanone

C31H32O5 — CID 160569091

IUPAC1-(2-acetylphenyl)ethanone;1-(3-acetylphenyl)ethanone;1-(4-prop-1-en-2-ylphenyl)ethanone
SMILESC=C(C)c1ccc(C(C)=O)cc1.CC(=O)c1cccc(C(C)=O)c1.CC(=O)c1ccccc1C(C)=O
InChIInChI=1S/C11H12O.2C10H10O2/c1-8(2)10-4-6-11(7-5-10)9(3)12;1-7(11)9-4-3-5-10(6-9)8(2)12;1-7(11)9-5-3-4-6-10(9)8(2)12/h4-7H,1H2,2-3H3;2*3-6H,1-2H3
InChIKeyRAHWXHYANBOTKL-UHFFFAOYSA-N
MW484.59 g/mol
LogP7.11
Rot. Bonds6

About 1-(2-acetylphenyl)ethanone;1-(3-acetylphenyl)ethanone;1-(4-prop-1-en-2-ylphenyl)ethanone

1-(2-acetylphenyl)ethanone;1-(3-acetylphenyl)ethanone;1-(4-prop-1-en-2-ylphenyl)ethanone (PubChem CID 160569091) has the molecular formula C31H32O5 and a molecular weight of 484.59 g/mol. Its IUPAC name is 1-(2-acetylphenyl)ethanone;1-(3-acetylphenyl)ethanone;1-(4-prop-1-en-2-ylphenyl)ethanone.

Molecular Properties

Compound Name1-(2-acetylphenyl)ethanone;1-(3-acetylphenyl)ethanone;1-(4-prop-1-en-2-ylphenyl)ethanone
PubChem CID160569091
Molecular FormulaC31H32O5
Molecular Weight484.59 g/mol
Exact Mass484.22
IUPAC Name1-(2-acetylphenyl)ethanone;1-(3-acetylphenyl)ethanone;1-(4-prop-1-en-2-ylphenyl)ethanone
SMILESC=C(C)c1ccc(C(C)=O)cc1.CC(=O)c1cccc(C(C)=O)c1.CC(=O)c1ccccc1C(C)=O
InChIInChI=1S/C11H12O.2C10H10O2/c1-8(2)10-4-6-11(7-5-10)9(3)12;1-7(11)9-4-3-5-10(6-9)8(2)12;1-7(11)9-5-3-4-6-10(9)8(2)12/h4-7H,1H2,2-3H3;2*3-6H,1-2H3
InChIKeyRAHWXHYANBOTKL-UHFFFAOYSA-N
XLogP7.11
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-acetyl-3-prop-1-en-2-ylphenyl)ethanone
CID 143618771
3-acetylbenzoic acid;4-acetylbenzoic acid;5-(1-hydroxyethenyl)benzene-1,3-dicarboxylic acid;2-(1-hydroxyethenyl)benzoic acid
CID 160925371
1-(2-hydroxyphenyl)ethanone;1-(3-hydroxyphenyl)ethanone;1-(4-hydroxyphenyl)ethanone
CID 158730287
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
1-(2-acetylphenyl)ethanone;methane
CID 158210616
2-[(3-prop-1-en-2-ylphenyl)carbamoyl]benzoic acid
CID 118900341
1-(2-methylphenyl)ethanone;1-phenylethanone
CID 160893925
4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride
CID 160876717
iron;1-phenylethanone
CID 70488357
prop-1-en-2-ylbenzene;silane
CID 174724970
lithium 1-phenylethanone
CID 22269591
acetic acid;1-phenylethanone
CID 159392478

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetylphenyl)ethanone;1-(3-acetylphenyl)ethanone;1-(4-prop-1-en-2-ylphenyl)ethanone?
The IUPAC name of 1-(2-acetylphenyl)ethanone;1-(3-acetylphenyl)ethanone;1-(4-prop-1-en-2-ylphenyl)ethanone (CID 160569091) is 1-(2-acetylphenyl)ethanone;1-(3-acetylphenyl)ethanone;1-(4-prop-1-en-2-ylphenyl)ethanone.
What is the SMILES notation for 1-(2-acetylphenyl)ethanone;1-(3-acetylphenyl)ethanone;1-(4-prop-1-en-2-ylphenyl)ethanone?
The canonical SMILES for 1-(2-acetylphenyl)ethanone;1-(3-acetylphenyl)ethanone;1-(4-prop-1-en-2-ylphenyl)ethanone is C=C(C)c1ccc(C(C)=O)cc1.CC(=O)c1cccc(C(C)=O)c1.CC(=O)c1ccccc1C(C)=O.
What is the InChIKey of 1-(2-acetylphenyl)ethanone;1-(3-acetylphenyl)ethanone;1-(4-prop-1-en-2-ylphenyl)ethanone?
The InChIKey is RAHWXHYANBOTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O.2C10H10O2/c1-8(2)10-4-6-11(7-5-10)9(3)12;1-7(11)9-4-3-5-10(6-9)8(2)12;1-7(11)9-5-3-4-6-10(9)8(2)12/h4-7H,1H2,2-3H3;2*3-6H,1-2H3.
What are the key properties of 1-(2-acetylphenyl)ethanone;1-(3-acetylphenyl)ethanone;1-(4-prop-1-en-2-ylphenyl)ethanone?
1-(2-acetylphenyl)ethanone;1-(3-acetylphenyl)ethanone;1-(4-prop-1-en-2-ylphenyl)ethanone has a molecular weight of 484.59 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetylphenyl)ethanone;1-(3-acetylphenyl)ethanone;1-(4-prop-1-en-2-ylphenyl)ethanone is sourced from PubChem (CID 160569091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).