1-(3-cyclobutylphenyl)-3,5,5-trimethylhexan-1-one

C19H28O — CID 115814546

IUPAC1-(3-cyclobutylphenyl)-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)c1cccc(C2CCC2)c1)CC(C)(C)C
InChIInChI=1S/C19H28O/c1-14(13-19(2,3)4)11-18(20)17-10-6-9-16(12-17)15-7-5-8-15/h6,9-10,12,14-15H,5,7-8,11,13H2,1-4H3
InChIKeyAOAZTRIRBMNFCF-UHFFFAOYSA-N
MW272.43 g/mol
LogP5.60
Rot. Bonds5

About 1-(3-cyclobutylphenyl)-3,5,5-trimethylhexan-1-one

1-(3-cyclobutylphenyl)-3,5,5-trimethylhexan-1-one (PubChem CID 115814546) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is 1-(3-cyclobutylphenyl)-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-(3-cyclobutylphenyl)-3,5,5-trimethylhexan-1-one
PubChem CID115814546
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name1-(3-cyclobutylphenyl)-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)c1cccc(C2CCC2)c1)CC(C)(C)C
InChIInChI=1S/C19H28O/c1-14(13-19(2,3)4)11-18(20)17-10-6-9-16(12-17)15-7-5-8-15/h6,9-10,12,14-15H,5,7-8,11,13H2,1-4H3
InChIKeyAOAZTRIRBMNFCF-UHFFFAOYSA-N
XLogP5.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-amino-1-(3-cyclobutylphenyl)pentan-1-one
CID 114607770
1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one
CID 114962701
1-(3-cyclobutylphenyl)-2-propan-2-yloxyethanone
CID 105135206
2-amino-1-(3-cyclohexylphenyl)ethanone
CID 83836181
1-(3-cyclobutylphenyl)-2-(ethylamino)-2-methylpropan-1-one
CID 114607529
2-amino-1-(3-cyclobutylphenyl)-4-methoxybutan-1-one
CID 114607534
3-amino-1-(3-cycloheptylphenyl)propan-1-one
CID 117365936
1-(3-cyclobutylphenyl)-2-(cyclopentylamino)ethanone
CID 114607490
1-(3-cyclobutylphenyl)-2-(diethylamino)-2-methylbutan-1-one
CID 114601959
1-(3-cyclobutylphenyl)-2-ethyl-2-methoxybutan-1-one
CID 114602128
2-(1-aminocyclohexyl)-1-(3-cyclobutylphenyl)ethanone
CID 114607601
1-(3-cyclobutylphenyl)-2-(3-ethoxycyclobutyl)ethanone
CID 103168158

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclobutylphenyl)-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-(3-cyclobutylphenyl)-3,5,5-trimethylhexan-1-one (CID 115814546) is 1-(3-cyclobutylphenyl)-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-(3-cyclobutylphenyl)-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-(3-cyclobutylphenyl)-3,5,5-trimethylhexan-1-one is CC(CC(=O)c1cccc(C2CCC2)c1)CC(C)(C)C.
What is the InChIKey of 1-(3-cyclobutylphenyl)-3,5,5-trimethylhexan-1-one?
The InChIKey is AOAZTRIRBMNFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O/c1-14(13-19(2,3)4)11-18(20)17-10-6-9-16(12-17)15-7-5-8-15/h6,9-10,12,14-15H,5,7-8,11,13H2,1-4H3.
What are the key properties of 1-(3-cyclobutylphenyl)-3,5,5-trimethylhexan-1-one?
1-(3-cyclobutylphenyl)-3,5,5-trimethylhexan-1-one has a molecular weight of 272.43 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclobutylphenyl)-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 115814546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).