4-(3-propan-2-ylphenyl)butan-2-one

C13H18O — CID 129128469

IUPAC4-(3-propan-2-ylphenyl)butan-2-one
SMILESCC(=O)CCc1cccc(C(C)C)c1
InChIInChI=1S/C13H18O/c1-10(2)13-6-4-5-12(9-13)8-7-11(3)14/h4-6,9-10H,7-8H2,1-3H3
InChIKeyQLWOOKSTCSGDTJ-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.33
Rot. Bonds4

About 4-(3-propan-2-ylphenyl)butan-2-one

4-(3-propan-2-ylphenyl)butan-2-one (PubChem CID 129128469) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 4-(3-propan-2-ylphenyl)butan-2-one.

Molecular Properties

Compound Name4-(3-propan-2-ylphenyl)butan-2-one
PubChem CID129128469
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name4-(3-propan-2-ylphenyl)butan-2-one
SMILESCC(=O)CCc1cccc(C(C)C)c1
InChIInChI=1S/C13H18O/c1-10(2)13-6-4-5-12(9-13)8-7-11(3)14/h4-6,9-10H,7-8H2,1-3H3
InChIKeyQLWOOKSTCSGDTJ-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-methyl-3-(3-propan-2-ylphenyl)propanamide
CID 122496353
ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593
4-[3-(2-methylpropyl)phenyl]butan-2-one
CID 116545690
4-[3-[3-[amino(hydroxy)methyl]phenyl]phenyl]butan-2-one
CID 82541862
(2R)-2-phenyl-4-(3-propan-2-ylphenyl)butanoic acid
CID 125466189
3-(3-oxobutyl)benzaldehyde
CID 11137650
ethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one
CID 176935151
3-phenyl-N-(3-propan-2-ylphenyl)propanamide
CID 112765575
1-(methylsulfanylmethyl)-3-propan-2-ylbenzene
CID 91388847
1-(3-propan-2-ylphenyl)propan-2-ol
CID 21243708
1-(3-methylpentyl)-3-propan-2-ylbenzene
CID 168942891
(3-propan-2-ylphenyl)methanamine
CID 21085835

Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-ylphenyl)butan-2-one?
The IUPAC name of 4-(3-propan-2-ylphenyl)butan-2-one (CID 129128469) is 4-(3-propan-2-ylphenyl)butan-2-one.
What is the SMILES notation for 4-(3-propan-2-ylphenyl)butan-2-one?
The canonical SMILES for 4-(3-propan-2-ylphenyl)butan-2-one is CC(=O)CCc1cccc(C(C)C)c1.
What is the InChIKey of 4-(3-propan-2-ylphenyl)butan-2-one?
The InChIKey is QLWOOKSTCSGDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-10(2)13-6-4-5-12(9-13)8-7-11(3)14/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 4-(3-propan-2-ylphenyl)butan-2-one?
4-(3-propan-2-ylphenyl)butan-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-ylphenyl)butan-2-one is sourced from PubChem (CID 129128469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).