3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one

C16H24O — CID 14576584

IUPAC3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C2C(C)=CCCC2(C)C)C1
InChIInChI=1S/C16H24O/c1-11-8-13(10-14(17)9-11)15-12(2)6-5-7-16(15,3)4/h6,9,13,15H,5,7-8,10H2,1-4H3
InChIKeyMBIVONNXVFEMBQ-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.29
Rot. Bonds1

About 3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one

3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one (PubChem CID 14576584) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one
PubChem CID14576584
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C2C(C)=CCCC2(C)C)C1
InChIInChI=1S/C16H24O/c1-11-8-13(10-14(17)9-11)15-12(2)6-5-7-16(15,3)4/h6,9,13,15H,5,7-8,10H2,1-4H3
InChIKeyMBIVONNXVFEMBQ-UHFFFAOYSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohexa-1,5-diene-1-carbonitrile
CID 14992018
(6S)-1,5,5,6-tetramethylcyclohexene
CID 11768696
(4aS,6S,9aR)-1,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one
CID 102242688
(3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one
CID 11401100
2,6,6-trimethylcyclohex-2-ene-1-carbothioate
CID 19867145
2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride
CID 14042479
6-ethyl-1,5,5-trimethylcyclohexene
CID 143426424
2-bromo-3,7,7-trimethylcyclooct-3-en-1-one
CID 131870974
(4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one
CID 129409996
[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol
CID 3085622
4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
CID 11042032
3-methyl-5-oxocyclohex-3-ene-1-carbaldehyde
CID 59746098

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one (CID 14576584) is 3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one is CC1=CC(=O)CC(C2C(C)=CCCC2(C)C)C1.
What is the InChIKey of 3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one?
The InChIKey is MBIVONNXVFEMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O/c1-11-8-13(10-14(17)9-11)15-12(2)6-5-7-16(15,3)4/h6,9,13,15H,5,7-8,10H2,1-4H3.
What are the key properties of 3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one?
3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one has a molecular weight of 232.37 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 14576584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).