1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one

C16H24O2 — CID 114209847

IUPAC1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one
SMILESCOc1cc(C)ccc1C(=O)CCCC(C)(C)C
InChIInChI=1S/C16H24O2/c1-12-8-9-13(15(11-12)18-5)14(17)7-6-10-16(2,3)4/h8-9,11H,6-7,10H2,1-5H3
InChIKeyOWQHDXDLOSYWLP-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.40
Rot. Bonds5

About 1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one

1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one (PubChem CID 114209847) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one
PubChem CID114209847
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one
SMILESCOc1cc(C)ccc1C(=O)CCCC(C)(C)C
InChIInChI=1S/C16H24O2/c1-12-8-9-13(15(11-12)18-5)14(17)7-6-10-16(2,3)4/h8-9,11H,6-7,10H2,1-5H3
InChIKeyOWQHDXDLOSYWLP-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one
CID 114970019
tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate
CID 166775930
2-(3,5-dimethylphenyl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 106790381
2-butylsulfinyl-1-(2-methoxy-4-methylphenyl)ethanone
CID 64640336
1-(2-methoxy-5-methylphenyl)undecan-1-one
CID 114968931
5-bromo-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 146007223
2-[2-(dimethylamino)ethyl-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone
CID 63700393
1-(2-methoxy-4-methylphenyl)-3-thiophen-3-ylpropan-1-one
CID 106790018
tert-butyl 2-amino-4-(2-methoxy-4-methylphenyl)-4-oxobutanoate
CID 83224632
2-[2-(2-methoxyethoxy)ethoxy]-1-(2-methoxy-4-methylphenyl)ethanone
CID 104563929
3-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione
CID 60772891
1-(2-methoxy-4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 43794429

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one?
The IUPAC name of 1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one (CID 114209847) is 1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one.
What is the SMILES notation for 1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one?
The canonical SMILES for 1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one is COc1cc(C)ccc1C(=O)CCCC(C)(C)C.
What is the InChIKey of 1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one?
The InChIKey is OWQHDXDLOSYWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-12-8-9-13(15(11-12)18-5)14(17)7-6-10-16(2,3)4/h8-9,11H,6-7,10H2,1-5H3.
What are the key properties of 1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one?
1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one has a molecular weight of 248.37 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one is sourced from PubChem (CID 114209847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).