4-butyl-4-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-one

C13H20O2 — CID 134875004

IUPAC4-butyl-4-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-one
SMILESCCCCC1(OC)C=CC(=O)C(C)=C1C
InChIInChI=1S/C13H20O2/c1-5-6-8-13(15-4)9-7-12(14)10(2)11(13)3/h7,9H,5-6,8H2,1-4H3
InChIKeyXPJNCJPWXOHFJP-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.04
Rot. Bonds4

About 4-butyl-4-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-one

4-butyl-4-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 134875004) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-butyl-4-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-butyl-4-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-one
PubChem CID134875004
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-butyl-4-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-one
SMILESCCCCC1(OC)C=CC(=O)C(C)=C1C
InChIInChI=1S/C13H20O2/c1-5-6-8-13(15-4)9-7-12(14)10(2)11(13)3/h7,9H,5-6,8H2,1-4H3
InChIKeyXPJNCJPWXOHFJP-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-butyl-4-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

2-[(2E,6E,9E,11R)-11-methoxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione
CID 162968731
4a-Methoxy-5,6,7,8-tetrahydronaphthalen-2-one
CID 11769105
1-(1-Oxaspiro[4.5]dec-3-en-3-yl)ethanone
CID 12166420
7a-methoxy-2,3-dihydro-1H-inden-5-one
CID 12185676
4-Butyl-4-methoxycyclohexa-2,5-dien-1-one
CID 14764289
4-Butyl-4-methoxycyclohex-2-en-1-one
CID 14764294
4-Butyl-4-methoxy-2-methylcyclohexa-2,5-dien-1-one
CID 134893641
4-Butyl-3,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one
CID 134893678
4-Butyl-4-methoxy-3-methylcyclohexa-2,5-dien-1-one
CID 134893785
(4R)-4-methoxy-4-methylcyclohex-2-en-1-one
CID 134968953
4-Methoxy-4-penta-3,4-dienylcyclohexa-2,5-dien-1-one
CID 135072495
(5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one
CID 11820303

Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-butyl-4-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-one (CID 134875004) is 4-butyl-4-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-butyl-4-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-butyl-4-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-one is CCCCC1(OC)C=CC(=O)C(C)=C1C.
What is the InChIKey of 4-butyl-4-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is XPJNCJPWXOHFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-6-8-13(15-4)9-7-12(14)10(2)11(13)3/h7,9H,5-6,8H2,1-4H3.
What are the key properties of 4-butyl-4-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-one?
4-butyl-4-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 208.30 g/mol, XLogP of 3.04, 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-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 134875004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).