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

C9H12O3 — CID 586404

IUPAC4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C=C1C
InChIInChI=1S/C9H12O3/c1-7-6-8(10)4-5-9(7,11-2)12-3/h4-6H,1-3H3
InChIKeyMVPZVULCKPPSHO-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.06
Rot. Bonds2

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

4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one (PubChem CID 586404) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one
PubChem CID586404
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C=C1C
InChIInChI=1S/C9H12O3/c1-7-6-8(10)4-5-9(7,11-2)12-3/h4-6H,1-3H3
InChIKeyMVPZVULCKPPSHO-UHFFFAOYSA-N
XLogP1.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one (CID 586404) is 4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one is COC1(OC)C=CC(=O)C=C1C.
What is the InChIKey of 4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one?
The InChIKey is MVPZVULCKPPSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-7-6-8(10)4-5-9(7,11-2)12-3/h4-6H,1-3H3.
What are the key properties of 4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one?
4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one has a molecular weight of 168.19 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 586404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).