3-methyl-3-[4-(3-methylhexan-3-yl)phenyl]pentan-2-one

C19H30O — CID 156899114

IUPAC3-methyl-3-[4-(3-methylhexan-3-yl)phenyl]pentan-2-one
SMILESCCCC(C)(CC)c1ccc(C(C)(CC)C(C)=O)cc1
InChIInChI=1S/C19H30O/c1-7-14-18(5,8-2)16-10-12-17(13-11-16)19(6,9-3)15(4)20/h10-13H,7-9,14H2,1-6H3
InChIKeyJLWGTPVJGWXOTA-UHFFFAOYSA-N
MW274.45 g/mol
LogP5.41
Rot. Bonds7

About 3-methyl-3-[4-(3-methylhexan-3-yl)phenyl]pentan-2-one

3-methyl-3-[4-(3-methylhexan-3-yl)phenyl]pentan-2-one (PubChem CID 156899114) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is 3-methyl-3-[4-(3-methylhexan-3-yl)phenyl]pentan-2-one.

Molecular Properties

Compound Name3-methyl-3-[4-(3-methylhexan-3-yl)phenyl]pentan-2-one
PubChem CID156899114
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name3-methyl-3-[4-(3-methylhexan-3-yl)phenyl]pentan-2-one
SMILESCCCC(C)(CC)c1ccc(C(C)(CC)C(C)=O)cc1
InChIInChI=1S/C19H30O/c1-7-14-18(5,8-2)16-10-12-17(13-11-16)19(6,9-3)15(4)20/h10-13H,7-9,14H2,1-6H3
InChIKeyJLWGTPVJGWXOTA-UHFFFAOYSA-N
XLogP5.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-3-methyl-3-phenylhexan-2-one
CID 54421490
[2-acetyloxy-4-(3-methylhexan-3-yl)phenyl] acetate
CID 146324453
1-[2-ethyl-4-[[4-(3-methylhexan-3-yl)phenyl]methyl]phenyl]propan-1-one
CID 123844311
2-(4-aminophenyl)-2-methylbutanoic acid
CID 67863083
1-(3-methylheptan-3-yl)-4-(trifluoromethyl)benzene
CID 146621194
3-methyl-3-(4-methylphenyl)pentan-1-amine
CID 126514675
(4R)-4-(4-methoxyphenyl)-4-methylheptan-3-one
CID 139795849
1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene
CID 89419945
methyl 2-(3-methylhexan-3-yl)thiophene-3-carboxylate
CID 138502818
3-methyl-3-(4-propylphenyl)butan-2-one
CID 82282891
2-methyl-2-phenylbutanethioic S-acid
CID 87854025
4-ethenyl-N-[4-(3-methylhexan-3-yl)phenyl]-N-[4-(2-methylpentan-2-yl)phenyl]aniline
CID 143498666

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-(3-methylhexan-3-yl)phenyl]pentan-2-one?
The IUPAC name of 3-methyl-3-[4-(3-methylhexan-3-yl)phenyl]pentan-2-one (CID 156899114) is 3-methyl-3-[4-(3-methylhexan-3-yl)phenyl]pentan-2-one.
What is the SMILES notation for 3-methyl-3-[4-(3-methylhexan-3-yl)phenyl]pentan-2-one?
The canonical SMILES for 3-methyl-3-[4-(3-methylhexan-3-yl)phenyl]pentan-2-one is CCCC(C)(CC)c1ccc(C(C)(CC)C(C)=O)cc1.
What is the InChIKey of 3-methyl-3-[4-(3-methylhexan-3-yl)phenyl]pentan-2-one?
The InChIKey is JLWGTPVJGWXOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O/c1-7-14-18(5,8-2)16-10-12-17(13-11-16)19(6,9-3)15(4)20/h10-13H,7-9,14H2,1-6H3.
What are the key properties of 3-methyl-3-[4-(3-methylhexan-3-yl)phenyl]pentan-2-one?
3-methyl-3-[4-(3-methylhexan-3-yl)phenyl]pentan-2-one has a molecular weight of 274.45 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[4-(3-methylhexan-3-yl)phenyl]pentan-2-one is sourced from PubChem (CID 156899114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).