4-acetyl-6-methoxy-2,3,5,6-tetramethylcyclohexa-2,4-dien-1-one

C13H18O3 — CID 155932666

IUPAC4-acetyl-6-methoxy-2,3,5,6-tetramethylcyclohexa-2,4-dien-1-one
SMILESCOC1(C)C(=O)C(C)=C(C)C(C(C)=O)=C1C
InChIInChI=1S/C13H18O3/c1-7-8(2)12(15)13(5,16-6)9(3)11(7)10(4)14/h1-6H3
InChIKeyXDDSGKAGOXTCNT-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.22
Rot. Bonds2

About 4-acetyl-6-methoxy-2,3,5,6-tetramethylcyclohexa-2,4-dien-1-one

4-acetyl-6-methoxy-2,3,5,6-tetramethylcyclohexa-2,4-dien-1-one (PubChem CID 155932666) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-acetyl-6-methoxy-2,3,5,6-tetramethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-acetyl-6-methoxy-2,3,5,6-tetramethylcyclohexa-2,4-dien-1-one
PubChem CID155932666
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-acetyl-6-methoxy-2,3,5,6-tetramethylcyclohexa-2,4-dien-1-one
SMILESCOC1(C)C(=O)C(C)=C(C)C(C(C)=O)=C1C
InChIInChI=1S/C13H18O3/c1-7-8(2)12(15)13(5,16-6)9(3)11(7)10(4)14/h1-6H3
InChIKeyXDDSGKAGOXTCNT-UHFFFAOYSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,6,7,8-Tetramethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 134892402
(1,2,3,4,5-Pentamethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 134982166
4-Methoxy-2,3,4-trimethylcyclobut-2-en-1-one
CID 10419265
(1,2,3,5-Tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 121015968
6,6-Diethyl-3,4-dimethylpyran-2,5-dione
CID 139821659
1-(1-Methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)propan-1-one
CID 150773284
3,4,6,6-tetramethyl-2H-pyran-5-one
CID 175558090
4-methoxy-3,4-dimethyl-2-[(Z)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one
CID 10634309
4-methoxy-3,4-dimethyl-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one
CID 10776968
6-Methoxy-2,4,6-trimethyl-2,4-cyclohexadien-1-one
CID 12242277
1-(1-Methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)propan-1-one
CID 174733671

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-6-methoxy-2,3,5,6-tetramethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 4-acetyl-6-methoxy-2,3,5,6-tetramethylcyclohexa-2,4-dien-1-one (CID 155932666) is 4-acetyl-6-methoxy-2,3,5,6-tetramethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-acetyl-6-methoxy-2,3,5,6-tetramethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-acetyl-6-methoxy-2,3,5,6-tetramethylcyclohexa-2,4-dien-1-one is COC1(C)C(=O)C(C)=C(C)C(C(C)=O)=C1C.
What is the InChIKey of 4-acetyl-6-methoxy-2,3,5,6-tetramethylcyclohexa-2,4-dien-1-one?
The InChIKey is XDDSGKAGOXTCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-7-8(2)12(15)13(5,16-6)9(3)11(7)10(4)14/h1-6H3.
What are the key properties of 4-acetyl-6-methoxy-2,3,5,6-tetramethylcyclohexa-2,4-dien-1-one?
4-acetyl-6-methoxy-2,3,5,6-tetramethylcyclohexa-2,4-dien-1-one has a molecular weight of 222.28 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-6-methoxy-2,3,5,6-tetramethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 155932666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).