6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one

C10H14O3 — CID 101443931

IUPAC6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C(=O)C=CC(C)=C1C
InChIInChI=1S/C10H14O3/c1-7-5-6-9(11)10(12-3,13-4)8(7)2/h5-6H,1-4H3
InChIKeyPRENFNGSOJNSKE-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.45
Rot. Bonds2

About 6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one

6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 101443931) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
PubChem CID101443931
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C(=O)C=CC(C)=C1C
InChIInChI=1S/C10H14O3/c1-7-5-6-9(11)10(12-3,13-4)8(7)2/h5-6H,1-4H3
InChIKeyPRENFNGSOJNSKE-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

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
6,6-Dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one
CID 11052517
Dimethyloxycyclohexadien-on
CID 15401617
(1-Acetyloxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 10799144
Methyl 4-acetyloxy-4-methoxy-3-oxocyclohexa-1,5-diene-1-carboxylate
CID 11053757
4-Tert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 11790485
6,6-Dimethoxy-4-methylcyclohexa-2,4-dien-1-one
CID 12153808
6,6-Dimethoxy-5-methylcyclohexa-2,4-dien-1-one
CID 101085250
5-Ethyl-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101899226
2-Iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
CID 135030814
6,6-Dimethoxycyclohexa-2,4-dien-1-one
CID 135032570

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one (CID 101443931) is 6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one is COC1(OC)C(=O)C=CC(C)=C1C.
What is the InChIKey of 6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is PRENFNGSOJNSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7-5-6-9(11)10(12-3,13-4)8(7)2/h5-6H,1-4H3.
What are the key properties of 6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one?
6,6-dimethoxy-4,5-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-4,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 101443931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).