3,4,4-trimethoxy-2-methylcyclohexa-2,5-dien-1-one

C10H14O4 — CID 12596862

IUPAC3,4,4-trimethoxy-2-methylcyclohexa-2,5-dien-1-one
SMILESCOC1=C(C)C(=O)C=CC1(OC)OC
InChIInChI=1S/C10H14O4/c1-7-8(11)5-6-10(13-3,14-4)9(7)12-2/h5-6H,1-4H3
InChIKeySBCQJJJRBSPMQA-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.03
Rot. Bonds3

About 3,4,4-trimethoxy-2-methylcyclohexa-2,5-dien-1-one

3,4,4-trimethoxy-2-methylcyclohexa-2,5-dien-1-one (PubChem CID 12596862) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3,4,4-trimethoxy-2-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3,4,4-trimethoxy-2-methylcyclohexa-2,5-dien-1-one
PubChem CID12596862
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name3,4,4-trimethoxy-2-methylcyclohexa-2,5-dien-1-one
SMILESCOC1=C(C)C(=O)C=CC1(OC)OC
InChIInChI=1S/C10H14O4/c1-7-8(11)5-6-10(13-3,14-4)9(7)12-2/h5-6H,1-4H3
InChIKeySBCQJJJRBSPMQA-UHFFFAOYSA-N
XLogP1.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4,4-trimethoxy-2-methylcyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethoxy-2-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 3,4,4-trimethoxy-2-methylcyclohexa-2,5-dien-1-one (CID 12596862) is 3,4,4-trimethoxy-2-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3,4,4-trimethoxy-2-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 3,4,4-trimethoxy-2-methylcyclohexa-2,5-dien-1-one is COC1=C(C)C(=O)C=CC1(OC)OC.
What is the InChIKey of 3,4,4-trimethoxy-2-methylcyclohexa-2,5-dien-1-one?
The InChIKey is SBCQJJJRBSPMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-7-8(11)5-6-10(13-3,14-4)9(7)12-2/h5-6H,1-4H3.
What are the key properties of 3,4,4-trimethoxy-2-methylcyclohexa-2,5-dien-1-one?
3,4,4-trimethoxy-2-methylcyclohexa-2,5-dien-1-one has a molecular weight of 198.22 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethoxy-2-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 12596862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).