6,6-dimethoxy-2-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-one

C12H18O3 — CID 101443929

IUPAC6,6-dimethoxy-2-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=C(C(C)C)C=C(C)C1=O
InChIInChI=1S/C12H18O3/c1-8(2)10-6-9(3)11(13)12(7-10,14-4)15-5/h6-8H,1-5H3
InChIKeyLXFSVQFSLMJEHE-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.09
Rot. Bonds3

About 6,6-dimethoxy-2-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-one

6,6-dimethoxy-2-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-one (PubChem CID 101443929) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 6,6-dimethoxy-2-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6,6-dimethoxy-2-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-one
PubChem CID101443929
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name6,6-dimethoxy-2-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=C(C(C)C)C=C(C)C1=O
InChIInChI=1S/C12H18O3/c1-8(2)10-6-9(3)11(13)12(7-10,14-4)15-5/h6-8H,1-5H3
InChIKeyLXFSVQFSLMJEHE-UHFFFAOYSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.09
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

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
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
3,5-Ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 15024729
(1-Acetyloxy-3,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 85979280
6,6-Dimethoxy-5-methylcyclohexa-2,4-dien-1-one
CID 101085250
2,4-Dimethoxy-6-methylidene-3-propan-2-ylcyclohexa-2,4-dien-1-one
CID 101338429
6,6-Dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
CID 101443931
5-Ethyl-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101899226
2,6-Dimethyl-4-n-propyl-2-acetoxy-cyclohexadienon
CID 129647068

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethoxy-2-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-one?
The IUPAC name of 6,6-dimethoxy-2-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-one (CID 101443929) is 6,6-dimethoxy-2-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6,6-dimethoxy-2-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 6,6-dimethoxy-2-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-one is COC1(OC)C=C(C(C)C)C=C(C)C1=O.
What is the InChIKey of 6,6-dimethoxy-2-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-one?
The InChIKey is LXFSVQFSLMJEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(2)10-6-9(3)11(13)12(7-10,14-4)15-5/h6-8H,1-5H3.
What are the key properties of 6,6-dimethoxy-2-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-one?
6,6-dimethoxy-2-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-one has a molecular weight of 210.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethoxy-2-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 101443929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).