1-(2-cyclobutylphenyl)-3,4,4-trimethylpentan-1-one

C18H26O — CID 115813607

IUPAC1-(2-cyclobutylphenyl)-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)c1ccccc1C1CCC1)C(C)(C)C
InChIInChI=1S/C18H26O/c1-13(18(2,3)4)12-17(19)16-11-6-5-10-15(16)14-8-7-9-14/h5-6,10-11,13-14H,7-9,12H2,1-4H3
InChIKeyDRWYNZUQSJLNQI-UHFFFAOYSA-N
MW258.40 g/mol
LogP5.21
Rot. Bonds4

About 1-(2-cyclobutylphenyl)-3,4,4-trimethylpentan-1-one

1-(2-cyclobutylphenyl)-3,4,4-trimethylpentan-1-one (PubChem CID 115813607) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is 1-(2-cyclobutylphenyl)-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-(2-cyclobutylphenyl)-3,4,4-trimethylpentan-1-one
PubChem CID115813607
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name1-(2-cyclobutylphenyl)-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)c1ccccc1C1CCC1)C(C)(C)C
InChIInChI=1S/C18H26O/c1-13(18(2,3)4)12-17(19)16-11-6-5-10-15(16)14-8-7-9-14/h5-6,10-11,13-14H,7-9,12H2,1-4H3
InChIKeyDRWYNZUQSJLNQI-UHFFFAOYSA-N
XLogP5.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.40
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(aminomethyl)-1-(2-cyclobutylphenyl)-5-methylhexan-1-one
CID 114607588
1-(2-cyclobutylphenyl)-2-propan-2-ylsulfanylethanone
CID 114601876
4-(2-cyclopropylphenyl)-2-methyl-4-oxobutanoic acid
CID 79977145
1-(2-cyclobutylphenyl)-3,3,3-trifluoropropan-1-one
CID 114601765
1-(2-cyclobutylphenyl)-2,2-dimethylpropan-1-one
CID 114601747
2-(4-bromophenyl)-1-(2-cyclobutylphenyl)ethanone
CID 114601706
2-amino-1-(2-cyclobutylphenyl)butan-1-one
CID 114607633
4-chloro-1-(2-cyclobutylphenyl)butan-1-one
CID 114601922
3-amino-1-(2-cycloheptylphenyl)propan-1-one
CID 117365935
2-(1-aminocyclopentyl)-1-(2-cyclobutylphenyl)ethanone
CID 114607600
1-(2-cyclobutylphenyl)-2-(diethylamino)-2-methylbutan-1-one
CID 114601958
5-amino-1-(2-cyclobutylphenyl)-2-methylpentan-1-one
CID 114607787

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclobutylphenyl)-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-(2-cyclobutylphenyl)-3,4,4-trimethylpentan-1-one (CID 115813607) is 1-(2-cyclobutylphenyl)-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-(2-cyclobutylphenyl)-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-(2-cyclobutylphenyl)-3,4,4-trimethylpentan-1-one is CC(CC(=O)c1ccccc1C1CCC1)C(C)(C)C.
What is the InChIKey of 1-(2-cyclobutylphenyl)-3,4,4-trimethylpentan-1-one?
The InChIKey is DRWYNZUQSJLNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O/c1-13(18(2,3)4)12-17(19)16-11-6-5-10-15(16)14-8-7-9-14/h5-6,10-11,13-14H,7-9,12H2,1-4H3.
What are the key properties of 1-(2-cyclobutylphenyl)-3,4,4-trimethylpentan-1-one?
1-(2-cyclobutylphenyl)-3,4,4-trimethylpentan-1-one has a molecular weight of 258.40 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclobutylphenyl)-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 115813607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).