6,6-dimethoxy-2-methylcyclohex-2-ene-1,4-dione

C9H12O4 — CID 57025834

IUPAC6,6-dimethoxy-2-methylcyclohex-2-ene-1,4-dione
SMILESCOC1(OC)CC(=O)C=C(C)C1=O
InChIInChI=1S/C9H12O4/c1-6-4-7(10)5-9(12-2,13-3)8(6)11/h4H,5H2,1-3H3
InChIKeyYIIVEWKCFIOYSN-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.46
Rot. Bonds2

About 6,6-dimethoxy-2-methylcyclohex-2-ene-1,4-dione

6,6-dimethoxy-2-methylcyclohex-2-ene-1,4-dione (PubChem CID 57025834) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 6,6-dimethoxy-2-methylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name6,6-dimethoxy-2-methylcyclohex-2-ene-1,4-dione
PubChem CID57025834
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name6,6-dimethoxy-2-methylcyclohex-2-ene-1,4-dione
SMILESCOC1(OC)CC(=O)C=C(C)C1=O
InChIInChI=1S/C9H12O4/c1-6-4-7(10)5-9(12-2,13-3)8(6)11/h4H,5H2,1-3H3
InChIKeyYIIVEWKCFIOYSN-UHFFFAOYSA-N
XLogP0.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6,6-dimethoxy-2-methylcyclohex-2-ene-1,4-dione?
The IUPAC name of 6,6-dimethoxy-2-methylcyclohex-2-ene-1,4-dione (CID 57025834) is 6,6-dimethoxy-2-methylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for 6,6-dimethoxy-2-methylcyclohex-2-ene-1,4-dione?
The canonical SMILES for 6,6-dimethoxy-2-methylcyclohex-2-ene-1,4-dione is COC1(OC)CC(=O)C=C(C)C1=O.
What is the InChIKey of 6,6-dimethoxy-2-methylcyclohex-2-ene-1,4-dione?
The InChIKey is YIIVEWKCFIOYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-6-4-7(10)5-9(12-2,13-3)8(6)11/h4H,5H2,1-3H3.
What are the key properties of 6,6-dimethoxy-2-methylcyclohex-2-ene-1,4-dione?
6,6-dimethoxy-2-methylcyclohex-2-ene-1,4-dione has a molecular weight of 184.19 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethoxy-2-methylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 57025834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).