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

C11H18O3 — CID 14295857

IUPAC3,6,6-trimethoxy-1,3-dimethylcyclohexa-1,4-diene
SMILESCOC1(C)C=CC(OC)(OC)C(C)=C1
InChIInChI=1S/C11H18O3/c1-9-8-10(2,12-3)6-7-11(9,13-4)14-5/h6-8H,1-5H3
InChIKeySMRWRLZDTPHFAA-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.90
Rot. Bonds3

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

3,6,6-trimethoxy-1,3-dimethylcyclohexa-1,4-diene (PubChem CID 14295857) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3,6,6-trimethoxy-1,3-dimethylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3,6,6-trimethoxy-1,3-dimethylcyclohexa-1,4-diene
PubChem CID14295857
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3,6,6-trimethoxy-1,3-dimethylcyclohexa-1,4-diene
SMILESCOC1(C)C=CC(OC)(OC)C(C)=C1
InChIInChI=1S/C11H18O3/c1-9-8-10(2,12-3)6-7-11(9,13-4)14-5/h6-8H,1-5H3
InChIKeySMRWRLZDTPHFAA-UHFFFAOYSA-N
XLogP1.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethoxy-1,3-dimethylcyclohexa-1,4-diene?
The IUPAC name of 3,6,6-trimethoxy-1,3-dimethylcyclohexa-1,4-diene (CID 14295857) is 3,6,6-trimethoxy-1,3-dimethylcyclohexa-1,4-diene.
What is the SMILES notation for 3,6,6-trimethoxy-1,3-dimethylcyclohexa-1,4-diene?
The canonical SMILES for 3,6,6-trimethoxy-1,3-dimethylcyclohexa-1,4-diene is COC1(C)C=CC(OC)(OC)C(C)=C1.
What is the InChIKey of 3,6,6-trimethoxy-1,3-dimethylcyclohexa-1,4-diene?
The InChIKey is SMRWRLZDTPHFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-9-8-10(2,12-3)6-7-11(9,13-4)14-5/h6-8H,1-5H3.
What are the key properties of 3,6,6-trimethoxy-1,3-dimethylcyclohexa-1,4-diene?
3,6,6-trimethoxy-1,3-dimethylcyclohexa-1,4-diene has a molecular weight of 198.26 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethoxy-1,3-dimethylcyclohexa-1,4-diene is sourced from PubChem (CID 14295857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).