1-(4-acetylphenyl)-2-methylbutan-1-one;ethane

C21H40O2 — CID 178178337

IUPAC1-(4-acetylphenyl)-2-methylbutan-1-one;ethane
SMILESCC.CC.CC.CC.CCC(C)C(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C13H16O2.4C2H6/c1-4-9(2)13(15)12-7-5-11(6-8-12)10(3)14;4*1-2/h5-9H,4H2,1-3H3;4*1-2H3
InChIKeyJVUMVCHPYHKHEK-UHFFFAOYSA-N
MW324.55 g/mol
LogP7.22
Rot. Bonds4

About 1-(4-acetylphenyl)-2-methylbutan-1-one;ethane

1-(4-acetylphenyl)-2-methylbutan-1-one;ethane (PubChem CID 178178337) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-2-methylbutan-1-one;ethane.

Molecular Properties

Compound Name1-(4-acetylphenyl)-2-methylbutan-1-one;ethane
PubChem CID178178337
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name1-(4-acetylphenyl)-2-methylbutan-1-one;ethane
SMILESCC.CC.CC.CC.CCC(C)C(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C13H16O2.4C2H6/c1-4-9(2)13(15)12-7-5-11(6-8-12)10(3)14;4*1-2/h5-9H,4H2,1-3H3;4*1-2H3
InChIKeyJVUMVCHPYHKHEK-UHFFFAOYSA-N
XLogP7.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)-2-methylbutan-1-one
CID 13467807
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
ethane;2-methyl-1-(4-propylphenyl)butan-1-one;molecular hydrogen
CID 156886026
1-(4-cyclobutylphenyl)-2-methylbutan-1-one
CID 116505591
1-(3,4-dichlorophenyl)-2-methylbutan-1-one
CID 43344477
2,2-dimethyl-N-[4-[(2S)-2-methylbutanoyl]phenyl]propanamide
CID 97135002
1-(4-cyclopropyloxyphenyl)-2-methylbutan-1-one
CID 114518839
ethane;1-(4-propan-2-ylphenyl)ethanone
CID 143075063
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one
CID 115788058
1-[4-[4-(2-methylpentan-3-yl)phenyl]phenyl]ethanone
CID 70849693
1-[4-(1-fluoropropyl)phenyl]ethanone
CID 84614625

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-2-methylbutan-1-one;ethane?
The IUPAC name of 1-(4-acetylphenyl)-2-methylbutan-1-one;ethane (CID 178178337) is 1-(4-acetylphenyl)-2-methylbutan-1-one;ethane.
What is the SMILES notation for 1-(4-acetylphenyl)-2-methylbutan-1-one;ethane?
The canonical SMILES for 1-(4-acetylphenyl)-2-methylbutan-1-one;ethane is CC.CC.CC.CC.CCC(C)C(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-2-methylbutan-1-one;ethane?
The InChIKey is JVUMVCHPYHKHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2.4C2H6/c1-4-9(2)13(15)12-7-5-11(6-8-12)10(3)14;4*1-2/h5-9H,4H2,1-3H3;4*1-2H3.
What are the key properties of 1-(4-acetylphenyl)-2-methylbutan-1-one;ethane?
1-(4-acetylphenyl)-2-methylbutan-1-one;ethane has a molecular weight of 324.55 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-2-methylbutan-1-one;ethane is sourced from PubChem (CID 178178337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).