4-butyl-4-methoxy-2,3-dimethylcyclohex-2-en-1-one

C13H22O2 — CID 134922555

IUPAC4-butyl-4-methoxy-2,3-dimethylcyclohex-2-en-1-one
SMILESCCCCC1(OC)CCC(=O)C(C)=C1C
InChIInChI=1S/C13H22O2/c1-5-6-8-13(15-4)9-7-12(14)10(2)11(13)3/h5-9H2,1-4H3
InChIKeyYPBWCLYLBOQWMF-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.26
Rot. Bonds4

About 4-butyl-4-methoxy-2,3-dimethylcyclohex-2-en-1-one

4-butyl-4-methoxy-2,3-dimethylcyclohex-2-en-1-one (PubChem CID 134922555) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-butyl-4-methoxy-2,3-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-butyl-4-methoxy-2,3-dimethylcyclohex-2-en-1-one
PubChem CID134922555
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4-butyl-4-methoxy-2,3-dimethylcyclohex-2-en-1-one
SMILESCCCCC1(OC)CCC(=O)C(C)=C1C
InChIInChI=1S/C13H22O2/c1-5-6-8-13(15-4)9-7-12(14)10(2)11(13)3/h5-9H2,1-4H3
InChIKeyYPBWCLYLBOQWMF-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, methyl ester
CID 11052554
4-Butyl-4-methoxycyclohex-2-en-1-one
CID 14764294
4-Butyl-4-methoxy-2-methylcyclohex-2-en-1-one
CID 134922463
4-Butyl-3,4-dimethoxycyclohex-2-en-1-one
CID 134922485
4-Butyl-4-methoxy-3-methylcyclohex-2-en-1-one
CID 134987218
4-Butyl-3,4-dimethoxy-2-methylcyclohex-2-en-1-one
CID 134987524
Methyl 2,3-dimethylcyclohexene-1-carboxylate
CID 13967023
Methyl 2,3,6-trimethylcyclohexene-1-carboxylate
CID 140576343
Methyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate;propane
CID 145384541
tert-butyl (6R)-6-acetyl-2-methylcyclohexene-1-carboxylate
CID 163444273
3-(1-Methoxydecyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 168070804
3-Butyl-4-methoxy-4-methyl-5-methylidenecyclopent-2-en-1-one
CID 9997053

Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-methoxy-2,3-dimethylcyclohex-2-en-1-one?
The IUPAC name of 4-butyl-4-methoxy-2,3-dimethylcyclohex-2-en-1-one (CID 134922555) is 4-butyl-4-methoxy-2,3-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4-butyl-4-methoxy-2,3-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 4-butyl-4-methoxy-2,3-dimethylcyclohex-2-en-1-one is CCCCC1(OC)CCC(=O)C(C)=C1C.
What is the InChIKey of 4-butyl-4-methoxy-2,3-dimethylcyclohex-2-en-1-one?
The InChIKey is YPBWCLYLBOQWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-6-8-13(15-4)9-7-12(14)10(2)11(13)3/h5-9H2,1-4H3.
What are the key properties of 4-butyl-4-methoxy-2,3-dimethylcyclohex-2-en-1-one?
4-butyl-4-methoxy-2,3-dimethylcyclohex-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-methoxy-2,3-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 134922555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).