3-(2,4-dimethylcyclohex-3-en-1-yl)-3-methylbutan-2-one

C13H22O — CID 175196840

IUPAC3-(2,4-dimethylcyclohex-3-en-1-yl)-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)C1CCC(C)=CC1C
InChIInChI=1S/C13H22O/c1-9-6-7-12(10(2)8-9)13(4,5)11(3)14/h8,10,12H,6-7H2,1-5H3
InChIKeyHPWJZZJSOBNHPL-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.59
Rot. Bonds2

About 3-(2,4-dimethylcyclohex-3-en-1-yl)-3-methylbutan-2-one

3-(2,4-dimethylcyclohex-3-en-1-yl)-3-methylbutan-2-one (PubChem CID 175196840) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-(2,4-dimethylcyclohex-3-en-1-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(2,4-dimethylcyclohex-3-en-1-yl)-3-methylbutan-2-one
PubChem CID175196840
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name3-(2,4-dimethylcyclohex-3-en-1-yl)-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)C1CCC(C)=CC1C
InChIInChI=1S/C13H22O/c1-9-6-7-12(10(2)8-9)13(4,5)11(3)14/h8,10,12H,6-7H2,1-5H3
InChIKeyHPWJZZJSOBNHPL-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.59
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

2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate
CID 21043305
acetyl acetate;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-ol;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate
CID 158653710
1,3-dimethyl-4-(trifluoromethyl)cyclohexene
CID 162565648
2-[(1R)-2,4-dimethylcyclohex-3-en-1-yl]propan-2-yl 2,2-diphenylacetate
CID 166940085
2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid
CID 89187199
(4R)-1,3-dimethyl-4-prop-1-en-2-ylcyclohexene
CID 167459403
2,4-dimethylcyclohex-3-ene-1-sulfinic acid
CID 163733260
2-methyl-2-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoic acid
CID 11586606
(1S,6R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-ol
CID 6431167
[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate
CID 23092778
1-(2,4-dimethylcyclohex-3-en-1-yl)ethanol
CID 118112369
5-fluoro-1,3,4-trimethylcycloheptene
CID 146579921

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylcyclohex-3-en-1-yl)-3-methylbutan-2-one?
The IUPAC name of 3-(2,4-dimethylcyclohex-3-en-1-yl)-3-methylbutan-2-one (CID 175196840) is 3-(2,4-dimethylcyclohex-3-en-1-yl)-3-methylbutan-2-one.
What is the SMILES notation for 3-(2,4-dimethylcyclohex-3-en-1-yl)-3-methylbutan-2-one?
The canonical SMILES for 3-(2,4-dimethylcyclohex-3-en-1-yl)-3-methylbutan-2-one is CC(=O)C(C)(C)C1CCC(C)=CC1C.
What is the InChIKey of 3-(2,4-dimethylcyclohex-3-en-1-yl)-3-methylbutan-2-one?
The InChIKey is HPWJZZJSOBNHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-9-6-7-12(10(2)8-9)13(4,5)11(3)14/h8,10,12H,6-7H2,1-5H3.
What are the key properties of 3-(2,4-dimethylcyclohex-3-en-1-yl)-3-methylbutan-2-one?
3-(2,4-dimethylcyclohex-3-en-1-yl)-3-methylbutan-2-one has a molecular weight of 194.32 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylcyclohex-3-en-1-yl)-3-methylbutan-2-one is sourced from PubChem (CID 175196840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).