4-butyl-4-methoxy-3-methylcyclohex-2-en-1-one

C12H20O2 — CID 134987218

IUPAC4-butyl-4-methoxy-3-methylcyclohex-2-en-1-one
SMILESCCCCC1(OC)CCC(=O)C=C1C
InChIInChI=1S/C12H20O2/c1-4-5-7-12(14-3)8-6-11(13)9-10(12)2/h9H,4-8H2,1-3H3
InChIKeyKCYPPQSIBCUXAD-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.87
Rot. Bonds4

About 4-butyl-4-methoxy-3-methylcyclohex-2-en-1-one

4-butyl-4-methoxy-3-methylcyclohex-2-en-1-one (PubChem CID 134987218) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-butyl-4-methoxy-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-butyl-4-methoxy-3-methylcyclohex-2-en-1-one
PubChem CID134987218
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4-butyl-4-methoxy-3-methylcyclohex-2-en-1-one
SMILESCCCCC1(OC)CCC(=O)C=C1C
InChIInChI=1S/C12H20O2/c1-4-5-7-12(14-3)8-6-11(13)9-10(12)2/h9H,4-8H2,1-3H3
InChIKeyKCYPPQSIBCUXAD-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dibutylcyclohex-2-en-1-one
CID 14836303
4,4-difluoro-3-methylcyclohex-2-en-1-one
CID 170721056
2-butyl-2-methoxy-7-quinazolin-2-yl-3,4-dihydronaphthalen-1-one
CID 157490611
(5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one
CID 132820609
methyl 2-methyl-4-oxo-1-propan-2-ylcyclohex-2-ene-1-carboxylate
CID 131859536
(9aS)-9a-butyl-8-chloro-6-fluoro-7-methoxy-2,9-dihydro-1H-fluoren-3-one
CID 58749591
5,5-dioctylcyclohex-2-ene-1,4-dione
CID 70495824
3-(decylamino)cyclopent-2-en-1-one
CID 113453186
10-methyl-3-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 129090920
(5R)-5-hexyl-4,5-dimethylthiophen-2-one
CID 59131231
(2S)-2-butyl-2-(hydroxymethyl)cyclobutan-1-one
CID 15156308
3,4-diethyl-4-hydroxycyclohex-2-en-1-one
CID 134895720

Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-methoxy-3-methylcyclohex-2-en-1-one?
The IUPAC name of 4-butyl-4-methoxy-3-methylcyclohex-2-en-1-one (CID 134987218) is 4-butyl-4-methoxy-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for 4-butyl-4-methoxy-3-methylcyclohex-2-en-1-one?
The canonical SMILES for 4-butyl-4-methoxy-3-methylcyclohex-2-en-1-one is CCCCC1(OC)CCC(=O)C=C1C.
What is the InChIKey of 4-butyl-4-methoxy-3-methylcyclohex-2-en-1-one?
The InChIKey is KCYPPQSIBCUXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-5-7-12(14-3)8-6-11(13)9-10(12)2/h9H,4-8H2,1-3H3.
What are the key properties of 4-butyl-4-methoxy-3-methylcyclohex-2-en-1-one?
4-butyl-4-methoxy-3-methylcyclohex-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.87, 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-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 134987218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).