1-(4,6-dimethylcyclohex-2-en-1-yl)pentan-1-one

C13H22O — CID 175237524

IUPAC1-(4,6-dimethylcyclohex-2-en-1-yl)pentan-1-one
SMILESCCCCC(=O)C1C=CC(C)CC1C
InChIInChI=1S/C13H22O/c1-4-5-6-13(14)12-8-7-10(2)9-11(12)3/h7-8,10-12H,4-6,9H2,1-3H3
InChIKeyGMLJQXMIIUMSDU-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.59
Rot. Bonds4

About 1-(4,6-dimethylcyclohex-2-en-1-yl)pentan-1-one

1-(4,6-dimethylcyclohex-2-en-1-yl)pentan-1-one (PubChem CID 175237524) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(4,6-dimethylcyclohex-2-en-1-yl)pentan-1-one.

Molecular Properties

Compound Name1-(4,6-dimethylcyclohex-2-en-1-yl)pentan-1-one
PubChem CID175237524
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name1-(4,6-dimethylcyclohex-2-en-1-yl)pentan-1-one
SMILESCCCCC(=O)C1C=CC(C)CC1C
InChIInChI=1S/C13H22O/c1-4-5-6-13(14)12-8-7-10(2)9-11(12)3/h7-8,10-12H,4-6,9H2,1-3H3
InChIKeyGMLJQXMIIUMSDU-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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

1-(2-methylcyclopropyl)hexan-1-one
CID 65420379
1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one
CID 134964567
1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one
CID 10513132
1-(4-methylcyclohexyl)pentan-1-one
CID 62621945
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one
CID 102272291
1-(2-methylcyclopentyl)hexan-1-one
CID 107186773
1-cycloheptylpentan-1-one
CID 65399298
5-butylcyclohex-3-ene-1,2-dicarboxylic acid
CID 23284162
1-(2-methylcyclopentyl)decan-1-one
CID 107186745
1-(2-methylcyclopentyl)heptan-1-one
CID 107186756
1-(3-bicyclo[3.1.0]hexanyl)tridecan-1-one
CID 114969082
(1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde
CID 102066620

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylcyclohex-2-en-1-yl)pentan-1-one?
The IUPAC name of 1-(4,6-dimethylcyclohex-2-en-1-yl)pentan-1-one (CID 175237524) is 1-(4,6-dimethylcyclohex-2-en-1-yl)pentan-1-one.
What is the SMILES notation for 1-(4,6-dimethylcyclohex-2-en-1-yl)pentan-1-one?
The canonical SMILES for 1-(4,6-dimethylcyclohex-2-en-1-yl)pentan-1-one is CCCCC(=O)C1C=CC(C)CC1C.
What is the InChIKey of 1-(4,6-dimethylcyclohex-2-en-1-yl)pentan-1-one?
The InChIKey is GMLJQXMIIUMSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-4-5-6-13(14)12-8-7-10(2)9-11(12)3/h7-8,10-12H,4-6,9H2,1-3H3.
What are the key properties of 1-(4,6-dimethylcyclohex-2-en-1-yl)pentan-1-one?
1-(4,6-dimethylcyclohex-2-en-1-yl)pentan-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylcyclohex-2-en-1-yl)pentan-1-one is sourced from PubChem (CID 175237524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).