5,5-dimethyl-3-[(3-methylphenyl)methyl]cyclohex-2-en-1-one

C16H20O — CID 65177568

IUPAC5,5-dimethyl-3-[(3-methylphenyl)methyl]cyclohex-2-en-1-one
SMILESCc1cccc(CC2=CC(=O)CC(C)(C)C2)c1
InChIInChI=1S/C16H20O/c1-12-5-4-6-13(7-12)8-14-9-15(17)11-16(2,3)10-14/h4-7,9H,8,10-11H2,1-3H3
InChIKeyPKNGIQPZDXNWBW-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.85
Rot. Bonds2

About 5,5-dimethyl-3-[(3-methylphenyl)methyl]cyclohex-2-en-1-one

5,5-dimethyl-3-[(3-methylphenyl)methyl]cyclohex-2-en-1-one (PubChem CID 65177568) has the molecular formula C16H20O and a molecular weight of 228.33 g/mol. Its IUPAC name is 5,5-dimethyl-3-[(3-methylphenyl)methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[(3-methylphenyl)methyl]cyclohex-2-en-1-one
PubChem CID65177568
Molecular FormulaC16H20O
Molecular Weight228.33 g/mol
Exact Mass228.15
IUPAC Name5,5-dimethyl-3-[(3-methylphenyl)methyl]cyclohex-2-en-1-one
SMILESCc1cccc(CC2=CC(=O)CC(C)(C)C2)c1
InChIInChI=1S/C16H20O/c1-12-5-4-6-13(7-12)8-14-9-15(17)11-16(2,3)10-14/h4-7,9H,8,10-11H2,1-3H3
InChIKeyPKNGIQPZDXNWBW-UHFFFAOYSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohex-2-en-1-one
CID 65177291
3-[(2-bromophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 65176853
2-chloro-5,5-dimethyl-3-[(3-methylphenyl)methoxy]cyclohex-2-en-1-one
CID 15532425
3-[(3-methylphenyl)methylamino]cyclopent-2-en-1-one
CID 104788283
5,5-dimethyl-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-one
CID 115269061
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
5,5-dimethyl-3-(2-methylsulfinylethyl)cyclohex-2-en-1-one
CID 130900751
CID 70522560
CID 70522560
benzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 158284461
1,2-dimethyl-4-[(3-methylphenyl)methyl]benzene
CID 20706895
1-iodo-3-[(3-methylphenyl)methyl]benzene
CID 155312038
1-methyl-N-[(3-methylphenyl)methyl]cyclopropan-1-amine
CID 115635136

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[(3-methylphenyl)methyl]cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-[(3-methylphenyl)methyl]cyclohex-2-en-1-one (CID 65177568) is 5,5-dimethyl-3-[(3-methylphenyl)methyl]cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-[(3-methylphenyl)methyl]cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-[(3-methylphenyl)methyl]cyclohex-2-en-1-one is Cc1cccc(CC2=CC(=O)CC(C)(C)C2)c1.
What is the InChIKey of 5,5-dimethyl-3-[(3-methylphenyl)methyl]cyclohex-2-en-1-one?
The InChIKey is PKNGIQPZDXNWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O/c1-12-5-4-6-13(7-12)8-14-9-15(17)11-16(2,3)10-14/h4-7,9H,8,10-11H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-[(3-methylphenyl)methyl]cyclohex-2-en-1-one?
5,5-dimethyl-3-[(3-methylphenyl)methyl]cyclohex-2-en-1-one has a molecular weight of 228.33 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[(3-methylphenyl)methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 65177568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).