1-(2-hydroxy-4-methylphenyl)-3,5,5-trimethylhexan-1-one

C16H24O2 — CID 71365800

IUPAC1-(2-hydroxy-4-methylphenyl)-3,5,5-trimethylhexan-1-one
SMILESCc1ccc(C(=O)CC(C)CC(C)(C)C)c(O)c1
InChIInChI=1S/C16H24O2/c1-11-6-7-13(14(17)8-11)15(18)9-12(2)10-16(3,4)5/h6-8,12,17H,9-10H2,1-5H3
InChIKeyNPQHNTRFYGQDOY-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.35
Rot. Bonds4

About 1-(2-hydroxy-4-methylphenyl)-3,5,5-trimethylhexan-1-one

1-(2-hydroxy-4-methylphenyl)-3,5,5-trimethylhexan-1-one (PubChem CID 71365800) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-(2-hydroxy-4-methylphenyl)-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-(2-hydroxy-4-methylphenyl)-3,5,5-trimethylhexan-1-one
PubChem CID71365800
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name1-(2-hydroxy-4-methylphenyl)-3,5,5-trimethylhexan-1-one
SMILESCc1ccc(C(=O)CC(C)CC(C)(C)C)c(O)c1
InChIInChI=1S/C16H24O2/c1-11-6-7-13(14(17)8-11)15(18)9-12(2)10-16(3,4)5/h6-8,12,17H,9-10H2,1-5H3
InChIKeyNPQHNTRFYGQDOY-UHFFFAOYSA-N
XLogP4.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxy-1-(2-hydroxy-4-methylphenyl)ethanone
CID 68538226
1-(2,4-dimethylphenyl)-3,4,4-trimethylpentan-1-one
CID 55262245
N-(2-amino-4,4-dimethylpentyl)-2-hydroxy-4-methylbenzamide
CID 107158602
ethyl 2-(3,5,5-trimethylhexanoyl)benzoate
CID 146010305
3-amino-1-(2-hydroxy-4-methylphenyl)propan-1-one
CID 82600154
3,5,5-trimethyl-1-(2-methyl-3-phenylphenyl)hexan-1-one
CID 146007423
3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one
CID 63492543
1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one
CID 146010754
1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one
CID 115784113
1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one
CID 114962701
2-hydroxy-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-methylbenzamide
CID 103933318
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-methylphenyl)-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-(2-hydroxy-4-methylphenyl)-3,5,5-trimethylhexan-1-one (CID 71365800) is 1-(2-hydroxy-4-methylphenyl)-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-(2-hydroxy-4-methylphenyl)-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-(2-hydroxy-4-methylphenyl)-3,5,5-trimethylhexan-1-one is Cc1ccc(C(=O)CC(C)CC(C)(C)C)c(O)c1.
What is the InChIKey of 1-(2-hydroxy-4-methylphenyl)-3,5,5-trimethylhexan-1-one?
The InChIKey is NPQHNTRFYGQDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-11-6-7-13(14(17)8-11)15(18)9-12(2)10-16(3,4)5/h6-8,12,17H,9-10H2,1-5H3.
What are the key properties of 1-(2-hydroxy-4-methylphenyl)-3,5,5-trimethylhexan-1-one?
1-(2-hydroxy-4-methylphenyl)-3,5,5-trimethylhexan-1-one has a molecular weight of 248.37 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-methylphenyl)-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 71365800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).