3,3-dimethoxy-6,6-dimethylcyclohexa-1,4-diene

C10H16O2 — CID 586332

IUPAC3,3-dimethoxy-6,6-dimethylcyclohexa-1,4-diene
SMILESCOC1(OC)C=CC(C)(C)C=C1
InChIInChI=1S/C10H16O2/c1-9(2)5-7-10(11-3,12-4)8-6-9/h5-8H,1-4H3
InChIKeyATPPSHDTEWZOOM-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.13
Rot. Bonds2

About 3,3-dimethoxy-6,6-dimethylcyclohexa-1,4-diene

3,3-dimethoxy-6,6-dimethylcyclohexa-1,4-diene (PubChem CID 586332) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3,3-dimethoxy-6,6-dimethylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3,3-dimethoxy-6,6-dimethylcyclohexa-1,4-diene
PubChem CID586332
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3,3-dimethoxy-6,6-dimethylcyclohexa-1,4-diene
SMILESCOC1(OC)C=CC(C)(C)C=C1
InChIInChI=1S/C10H16O2/c1-9(2)5-7-10(11-3,12-4)8-6-9/h5-8H,1-4H3
InChIKeyATPPSHDTEWZOOM-UHFFFAOYSA-N
XLogP2.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,6,6-Tetramethoxycyclohexa-1,4-diene
CID 598069
Mesityl oxide dimethyl ketal
CID 15596209
1-Fluoro-6,6-dimethoxycyclohexa-1,4-diene
CID 18324285
3,3-Dimethoxy-6-methyl-6-(trifluoromethyl)cyclohexa-1,4-diene;ethane
CID 141905813
3,6-Dimethoxy-3,6-dimethyl-1,4-cyclohexadiene
CID 592759
1,4-Cyclohexadiene, 3,3,6,6-tetramethoxy-1-methyl-
CID 10353189
4,4-Dimethoxy-1-methylcyclohexa-2,5-dien-1-ol
CID 15700010
1,1,4,4-Trimethoxycyclohexa-2,5-dien
CID 129760296
3,3-Dimethoxy-6-methyl-6-(trifluoromethyl)cyclohexa-1,4-diene
CID 141905814
3,6,6-Trimethoxy-1,3-dimethylcyclohexa-1,4-diene
CID 14295857
3,3,6-Trimethoxy-6-methylcyclohexa-1,4-diene
CID 13901583
1,3,3-Trimethoxy-6-methylcyclohexa-1,4-diene
CID 17804731

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-6,6-dimethylcyclohexa-1,4-diene?
The IUPAC name of 3,3-dimethoxy-6,6-dimethylcyclohexa-1,4-diene (CID 586332) is 3,3-dimethoxy-6,6-dimethylcyclohexa-1,4-diene.
What is the SMILES notation for 3,3-dimethoxy-6,6-dimethylcyclohexa-1,4-diene?
The canonical SMILES for 3,3-dimethoxy-6,6-dimethylcyclohexa-1,4-diene is COC1(OC)C=CC(C)(C)C=C1.
What is the InChIKey of 3,3-dimethoxy-6,6-dimethylcyclohexa-1,4-diene?
The InChIKey is ATPPSHDTEWZOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(2)5-7-10(11-3,12-4)8-6-9/h5-8H,1-4H3.
What are the key properties of 3,3-dimethoxy-6,6-dimethylcyclohexa-1,4-diene?
3,3-dimethoxy-6,6-dimethylcyclohexa-1,4-diene has a molecular weight of 168.24 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-6,6-dimethylcyclohexa-1,4-diene is sourced from PubChem (CID 586332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).