3,3-dimethyl-1-(2-methylphenyl)pentan-2-one

C14H20O — CID 62677864

IUPAC3,3-dimethyl-1-(2-methylphenyl)pentan-2-one
SMILESCCC(C)(C)C(=O)Cc1ccccc1C
InChIInChI=1S/C14H20O/c1-5-14(3,4)13(15)10-12-9-7-6-8-11(12)2/h6-9H,5,10H2,1-4H3
InChIKeyNQBWHIOMXNKUII-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.54
Rot. Bonds4

About 3,3-dimethyl-1-(2-methylphenyl)pentan-2-one

3,3-dimethyl-1-(2-methylphenyl)pentan-2-one (PubChem CID 62677864) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methylphenyl)pentan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methylphenyl)pentan-2-one
PubChem CID62677864
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name3,3-dimethyl-1-(2-methylphenyl)pentan-2-one
SMILESCCC(C)(C)C(=O)Cc1ccccc1C
InChIInChI=1S/C14H20O/c1-5-14(3,4)13(15)10-12-9-7-6-8-11(12)2/h6-9H,5,10H2,1-4H3
InChIKeyNQBWHIOMXNKUII-UHFFFAOYSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,3-dimethyl-1-(2-methylphenyl)pentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-3-methyl-1-(2-methylphenyl)butan-2-one
CID 116560190
2-(2-methylphenyl)acetic acid
CID 67440217
1-(2-ethylphenyl)-2,2-dimethylbutan-1-one
CID 146006575
2-methyl-2-[(2-methylphenyl)methyl]butanoic acid
CID 62740104
3-amino-3-cyclopropyl-1-(2-methylphenyl)butan-2-one
CID 116558532
1-(2-chlorophenyl)-4,4-dimethylhexan-3-one
CID 91135576
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
2,2-dimethyl-4-(2-methylphenyl)butanoic acid
CID 15063545
1-(2,2-dimethylpropyl)-2-methylbenzene
CID 21464495
2-(2-methylphenyl)-N-[2-(2-methylphenyl)acetyl]acetamide
CID 140983476
dichloromethane;2-(2-methylphenyl)acetic acid
CID 174962889
1-tert-butylsulfanyl-3-(2-methylphenyl)propan-2-one
CID 65133763

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methylphenyl)pentan-2-one?
The IUPAC name of 3,3-dimethyl-1-(2-methylphenyl)pentan-2-one (CID 62677864) is 3,3-dimethyl-1-(2-methylphenyl)pentan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(2-methylphenyl)pentan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(2-methylphenyl)pentan-2-one is CCC(C)(C)C(=O)Cc1ccccc1C.
What is the InChIKey of 3,3-dimethyl-1-(2-methylphenyl)pentan-2-one?
The InChIKey is NQBWHIOMXNKUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-5-14(3,4)13(15)10-12-9-7-6-8-11(12)2/h6-9H,5,10H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(2-methylphenyl)pentan-2-one?
3,3-dimethyl-1-(2-methylphenyl)pentan-2-one has a molecular weight of 204.31 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methylphenyl)pentan-2-one is sourced from PubChem (CID 62677864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).