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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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).