6,6-dimethoxy-3-methylcyclohexa-2,4-dien-1-one

C9H12O3 — CID 101196004

IUPAC6,6-dimethoxy-3-methylcyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=CC(C)=CC1=O
InChIInChI=1S/C9H12O3/c1-7-4-5-9(11-2,12-3)8(10)6-7/h4-6H,1-3H3
InChIKeyCNIWKVJUIFDDEG-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.06
Rot. Bonds2

About 6,6-dimethoxy-3-methylcyclohexa-2,4-dien-1-one

6,6-dimethoxy-3-methylcyclohexa-2,4-dien-1-one (PubChem CID 101196004) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 6,6-dimethoxy-3-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6,6-dimethoxy-3-methylcyclohexa-2,4-dien-1-one
PubChem CID101196004
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name6,6-dimethoxy-3-methylcyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=CC(C)=CC1=O
InChIInChI=1S/C9H12O3/c1-7-4-5-9(11-2,12-3)8(10)6-7/h4-6H,1-3H3
InChIKeyCNIWKVJUIFDDEG-UHFFFAOYSA-N
XLogP1.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-3-methyl-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one
CID 14844708
2-methoxy-3-methyl-6-[(1E,3E)-3-methylpenta-1,3-dienyl]pyran-4-one
CID 23252861
2-Methoxy-3-methyl-6-(3-methylhexa-1,3-dienyl)pyran-4-one
CID 72740006
2-Methoxy-3-methyl-6-(3-methylpenta-1,3-dienyl)pyran-4-one
CID 74034211
3-Fluoro-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 134863174
4-Bromo-6,6-dimethoxy-2-methylcyclohexa-2,4-dien-1-one
CID 15830499
4-Bromo-6,6-dimethoxy-3-methylcyclohexa-2,4-dien-1-one
CID 15830507
4-Bromo-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 71360692
6,6-Dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one
CID 11052517
4,4-Dimethoxy-2-methylcyclohexa-2,5-dien-1-one
CID 12488286
Dimethyloxycyclohexadien-on
CID 15401617
Methyl-4-Benzonat
CID 21909942

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethoxy-3-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 6,6-dimethoxy-3-methylcyclohexa-2,4-dien-1-one (CID 101196004) is 6,6-dimethoxy-3-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6,6-dimethoxy-3-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 6,6-dimethoxy-3-methylcyclohexa-2,4-dien-1-one is COC1(OC)C=CC(C)=CC1=O.
What is the InChIKey of 6,6-dimethoxy-3-methylcyclohexa-2,4-dien-1-one?
The InChIKey is CNIWKVJUIFDDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-7-4-5-9(11-2,12-3)8(10)6-7/h4-6H,1-3H3.
What are the key properties of 6,6-dimethoxy-3-methylcyclohexa-2,4-dien-1-one?
6,6-dimethoxy-3-methylcyclohexa-2,4-dien-1-one has a molecular weight of 168.19 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethoxy-3-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 101196004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).