4-butyl-3,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one

C13H20O3 — CID 134893678

IUPAC4-butyl-3,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one
SMILESCCCCC1(OC)C=CC(=O)C(C)=C1OC
InChIInChI=1S/C13H20O3/c1-5-6-8-13(16-4)9-7-11(14)10(2)12(13)15-3/h7,9H,5-6,8H2,1-4H3
InChIKeyLQCUSHGWYRKXEL-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.62
Rot. Bonds5

About 4-butyl-3,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one

4-butyl-3,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one (PubChem CID 134893678) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-butyl-3,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-butyl-3,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one
PubChem CID134893678
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name4-butyl-3,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one
SMILESCCCCC1(OC)C=CC(=O)C(C)=C1OC
InChIInChI=1S/C13H20O3/c1-5-6-8-13(16-4)9-7-11(14)10(2)12(13)15-3/h7,9H,5-6,8H2,1-4H3
InChIKeyLQCUSHGWYRKXEL-UHFFFAOYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-butyl-3,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one (CID 134893678) is 4-butyl-3,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-butyl-3,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-butyl-3,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one is CCCCC1(OC)C=CC(=O)C(C)=C1OC.
What is the InChIKey of 4-butyl-3,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one?
The InChIKey is LQCUSHGWYRKXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-6-8-13(16-4)9-7-11(14)10(2)12(13)15-3/h7,9H,5-6,8H2,1-4H3.
What are the key properties of 4-butyl-3,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one?
4-butyl-3,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.62, 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-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 134893678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).