4-butyl-3,4-dimethoxy-2-methylcyclohex-2-en-1-one

C13H22O3 — CID 134987524

IUPAC4-butyl-3,4-dimethoxy-2-methylcyclohex-2-en-1-one
SMILESCCCCC1(OC)CCC(=O)C(C)=C1OC
InChIInChI=1S/C13H22O3/c1-5-6-8-13(16-4)9-7-11(14)10(2)12(13)15-3/h5-9H2,1-4H3
InChIKeyONRXXFRWIYRLGL-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.85
Rot. Bonds5

About 4-butyl-3,4-dimethoxy-2-methylcyclohex-2-en-1-one

4-butyl-3,4-dimethoxy-2-methylcyclohex-2-en-1-one (PubChem CID 134987524) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-butyl-3,4-dimethoxy-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-butyl-3,4-dimethoxy-2-methylcyclohex-2-en-1-one
PubChem CID134987524
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4-butyl-3,4-dimethoxy-2-methylcyclohex-2-en-1-one
SMILESCCCCC1(OC)CCC(=O)C(C)=C1OC
InChIInChI=1S/C13H22O3/c1-5-6-8-13(16-4)9-7-11(14)10(2)12(13)15-3/h5-9H2,1-4H3
InChIKeyONRXXFRWIYRLGL-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Butyl-3,4-dimethoxycyclohex-2-en-1-one
CID 134922485
4-Butyl-4-methoxy-2,3-dimethylcyclohex-2-en-1-one
CID 134922555
2-Butanoyl-3-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-one
CID 153736462
5,6-dimethoxy-6-methyl-3,7-dihydro-2H-inden-1-one
CID 164071308
3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one
CID 11357146
3-methoxy-2-methyl-6-[(3S)-3-methylpentyl]cyclohex-2-en-1-one
CID 52951783
(4S)-4-methoxy-2,6-dimethyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one
CID 101072500
(4S)-2-butyl-4-methoxy-6-methyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one
CID 101072501

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3,4-dimethoxy-2-methylcyclohex-2-en-1-one?
The IUPAC name of 4-butyl-3,4-dimethoxy-2-methylcyclohex-2-en-1-one (CID 134987524) is 4-butyl-3,4-dimethoxy-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 4-butyl-3,4-dimethoxy-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 4-butyl-3,4-dimethoxy-2-methylcyclohex-2-en-1-one is CCCCC1(OC)CCC(=O)C(C)=C1OC.
What is the InChIKey of 4-butyl-3,4-dimethoxy-2-methylcyclohex-2-en-1-one?
The InChIKey is ONRXXFRWIYRLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-6-8-13(16-4)9-7-11(14)10(2)12(13)15-3/h5-9H2,1-4H3.
What are the key properties of 4-butyl-3,4-dimethoxy-2-methylcyclohex-2-en-1-one?
4-butyl-3,4-dimethoxy-2-methylcyclohex-2-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3,4-dimethoxy-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 134987524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).