1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one

C16H23BrO — CID 146010754

IUPAC1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one
SMILESCc1cc(C(=O)CC(C)CC(C)(C)C)ccc1Br
InChIInChI=1S/C16H23BrO/c1-11(10-16(3,4)5)8-15(18)13-6-7-14(17)12(2)9-13/h6-7,9,11H,8,10H2,1-5H3
InChIKeyYRALEACHHVQCMN-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.40
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one

1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one (PubChem CID 146010754) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one
PubChem CID146010754
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one
SMILESCc1cc(C(=O)CC(C)CC(C)(C)C)ccc1Br
InChIInChI=1S/C16H23BrO/c1-11(10-16(3,4)5)8-15(18)13-6-7-14(17)12(2)9-13/h6-7,9,11H,8,10H2,1-5H3
InChIKeyYRALEACHHVQCMN-UHFFFAOYSA-N
XLogP5.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.26
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide
CID 43321101
1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione
CID 66480813
1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one
CID 114962701
1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one
CID 146008988
2-bromo-1-(4-bromo-3-methylphenyl)propan-1-one
CID 44542806
N-[4-(3,5,5-trimethylhexanoyl)phenyl]acetamide
CID 43160152
3-amino-1-(3,4-dimethylphenyl)-5,5-dimethylhexan-1-one
CID 116614648
4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid
CID 107812441
3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one
CID 114975180
3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one
CID 63492543
6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one
CID 43161895
1-(4-bromo-3-methylphenyl)pentan-1-one
CID 54759050

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one (CID 146010754) is 1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one is Cc1cc(C(=O)CC(C)CC(C)(C)C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one?
The InChIKey is YRALEACHHVQCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-11(10-16(3,4)5)8-15(18)13-6-7-14(17)12(2)9-13/h6-7,9,11H,8,10H2,1-5H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one?
1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one has a molecular weight of 311.26 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 146010754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).