3-(3-methoxy-3-methylbutyl)-5,5-dimethylcyclohex-2-en-1-one

C14H24O2 — CID 103037514

IUPAC3-(3-methoxy-3-methylbutyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCOC(C)(C)CCC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C14H24O2/c1-13(2)9-11(8-12(15)10-13)6-7-14(3,4)16-5/h8H,6-7,9-10H2,1-5H3
InChIKeyJROJRZPHLPOEJW-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.51
Rot. Bonds4

About 3-(3-methoxy-3-methylbutyl)-5,5-dimethylcyclohex-2-en-1-one

3-(3-methoxy-3-methylbutyl)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 103037514) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-(3-methoxy-3-methylbutyl)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3-methoxy-3-methylbutyl)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID103037514
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-(3-methoxy-3-methylbutyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCOC(C)(C)CCC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C14H24O2/c1-13(2)9-11(8-12(15)10-13)6-7-14(3,4)16-5/h8H,6-7,9-10H2,1-5H3
InChIKeyJROJRZPHLPOEJW-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(3-methoxy-3-methylbutyl)-5,5-dimethylcyclohex-2-en-1-one with MolForge

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Related Compounds

Methyl 1-methyl-3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxylate
CID 103426
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, methyl ester
CID 89480
(4R,4aS,6R)-4,4a-dimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11458978
11,12-Epoxynootkatone
CID 11658706
methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate
CID 162907503
(4R)-3,4,5,5-tetramethyl-4-(3-oxopentyl)cyclohex-2-en-1-one
CID 162934854
2,2-Dimethyl-3-oxaspiro[5.5]undec-7-EN-9-one
CID 2836707
rel-(4aR,5R)-5-(1,1-Dimethylethoxy)-4,4a,5,6,7,8-hexahydro-4a-methyl-2(3H)-naphthalenone
CID 6543862
2-Acetyl-5,5-dimethyl-3-methoxy-2-cyclohexene-1-one
CID 12768999
3-Methyl-1-(2,4,4-trimethylcyclohexen-1-yl)-2-buten-1-one
CID 3022759
5,5-Dimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one
CID 10997896
Ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)acetate
CID 12426131

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-methylbutyl)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(3-methoxy-3-methylbutyl)-5,5-dimethylcyclohex-2-en-1-one (CID 103037514) is 3-(3-methoxy-3-methylbutyl)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(3-methoxy-3-methylbutyl)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(3-methoxy-3-methylbutyl)-5,5-dimethylcyclohex-2-en-1-one is COC(C)(C)CCC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 3-(3-methoxy-3-methylbutyl)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is JROJRZPHLPOEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-13(2)9-11(8-12(15)10-13)6-7-14(3,4)16-5/h8H,6-7,9-10H2,1-5H3.
What are the key properties of 3-(3-methoxy-3-methylbutyl)-5,5-dimethylcyclohex-2-en-1-one?
3-(3-methoxy-3-methylbutyl)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 224.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-methylbutyl)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 103037514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).