4-butyl-3,4-dimethoxycyclohex-2-en-1-one

C12H20O3 — CID 134922485

IUPAC4-butyl-3,4-dimethoxycyclohex-2-en-1-one
SMILESCCCCC1(OC)CCC(=O)C=C1OC
InChIInChI=1S/C12H20O3/c1-4-5-7-12(15-3)8-6-10(13)9-11(12)14-2/h9H,4-8H2,1-3H3
InChIKeyJBYDQIBPFMZGAT-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds5

About 4-butyl-3,4-dimethoxycyclohex-2-en-1-one

4-butyl-3,4-dimethoxycyclohex-2-en-1-one (PubChem CID 134922485) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-butyl-3,4-dimethoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name4-butyl-3,4-dimethoxycyclohex-2-en-1-one
PubChem CID134922485
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4-butyl-3,4-dimethoxycyclohex-2-en-1-one
SMILESCCCCC1(OC)CCC(=O)C=C1OC
InChIInChI=1S/C12H20O3/c1-4-5-7-12(15-3)8-6-10(13)9-11(12)14-2/h9H,4-8H2,1-3H3
InChIKeyJBYDQIBPFMZGAT-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Butyl-4-methoxycyclohex-2-en-1-one
CID 14764294
4-Butyl-4-methoxy-2-methylcyclohex-2-en-1-one
CID 134922463
4-Butyl-4-methoxy-2,3-dimethylcyclohex-2-en-1-one
CID 134922555
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
1-(4,5-Dimethoxy-5-prop-2-enylcyclohexa-1,3-dien-1-yl)ethanone
CID 67830546

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3,4-dimethoxycyclohex-2-en-1-one?
The IUPAC name of 4-butyl-3,4-dimethoxycyclohex-2-en-1-one (CID 134922485) is 4-butyl-3,4-dimethoxycyclohex-2-en-1-one.
What is the SMILES notation for 4-butyl-3,4-dimethoxycyclohex-2-en-1-one?
The canonical SMILES for 4-butyl-3,4-dimethoxycyclohex-2-en-1-one is CCCCC1(OC)CCC(=O)C=C1OC.
What is the InChIKey of 4-butyl-3,4-dimethoxycyclohex-2-en-1-one?
The InChIKey is JBYDQIBPFMZGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-5-7-12(15-3)8-6-10(13)9-11(12)14-2/h9H,4-8H2,1-3H3.
What are the key properties of 4-butyl-3,4-dimethoxycyclohex-2-en-1-one?
4-butyl-3,4-dimethoxycyclohex-2-en-1-one has a molecular weight of 212.29 g/mol, XLogP of 2.45, 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-dimethoxycyclohex-2-en-1-one is sourced from PubChem (CID 134922485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).