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

C10H14O3 — CID 101085249

IUPAC6,6-dimethoxy-3,4-dimethylcyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=C(C)C(C)=CC1=O
InChIInChI=1S/C10H14O3/c1-7-5-9(11)10(12-3,13-4)6-8(7)2/h5-6H,1-4H3
InChIKeyZWZMYYWVCAHNTG-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.45
Rot. Bonds2

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

6,6-dimethoxy-3,4-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 101085249) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 6,6-dimethoxy-3,4-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6,6-dimethoxy-3,4-dimethylcyclohexa-2,4-dien-1-one
PubChem CID101085249
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name6,6-dimethoxy-3,4-dimethylcyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=C(C)C(C)=CC1=O
InChIInChI=1S/C10H14O3/c1-7-5-9(11)10(12-3,13-4)6-8(7)2/h5-6H,1-4H3
InChIKeyZWZMYYWVCAHNTG-UHFFFAOYSA-N
XLogP1.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.45
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

4H-pyran-4-one, 6-[(1E,3E)-1,3-dimethyl-1,3-pentadienyl]-2-methoxy-3-methyl-
CID 642532
2-methoxy-3-methyl-6-[(2E,4E)-4-methylhepta-2,4-dien-2-yl]pyran-4-one
CID 14844704
2-Methoxy-3-methyl-6-(4-methylhepta-2,4-dien-2-yl)pyran-4-one
CID 72740004
2-Methoxy-3-methyl-6-(4-methylhexa-2,4-dien-2-yl)pyran-4-one
CID 78201150
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
Dimethyloxycyclohexadien-on
CID 15401617
6,6-Diacetoxy-4-methyl-2,4-cyclohexadienone
CID 85980190
Methyl 4-acetyloxy-4-methoxy-3-oxocyclohexa-1,5-diene-1-carboxylate
CID 11053757

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethoxy-3,4-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 6,6-dimethoxy-3,4-dimethylcyclohexa-2,4-dien-1-one (CID 101085249) is 6,6-dimethoxy-3,4-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6,6-dimethoxy-3,4-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 6,6-dimethoxy-3,4-dimethylcyclohexa-2,4-dien-1-one is COC1(OC)C=C(C)C(C)=CC1=O.
What is the InChIKey of 6,6-dimethoxy-3,4-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is ZWZMYYWVCAHNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7-5-9(11)10(12-3,13-4)6-8(7)2/h5-6H,1-4H3.
What are the key properties of 6,6-dimethoxy-3,4-dimethylcyclohexa-2,4-dien-1-one?
6,6-dimethoxy-3,4-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 182.22 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethoxy-3,4-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 101085249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).