(1,2-dimethoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate

C10H12O5 — CID 119089539

IUPAC(1,2-dimethoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCOC1=CC=CC(=O)C1(OC)OC(C)=O
InChIInChI=1S/C10H12O5/c1-7(11)15-10(14-3)8(12)5-4-6-9(10)13-2/h4-6H,1-3H3
InChIKeyWAESNYBXQMIDAI-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.56
Rot. Bonds3

About (1,2-dimethoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate

(1,2-dimethoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 119089539) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is (1,2-dimethoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(1,2-dimethoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID119089539
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name(1,2-dimethoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCOC1=CC=CC(=O)C1(OC)OC(C)=O
InChIInChI=1S/C10H12O5/c1-7(11)15-10(14-3)8(12)5-4-6-9(10)13-2/h4-6H,1-3H3
InChIKeyWAESNYBXQMIDAI-UHFFFAOYSA-N
XLogP0.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1,2-dimethoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (1,2-dimethoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 119089539) is (1,2-dimethoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (1,2-dimethoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (1,2-dimethoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate is COC1=CC=CC(=O)C1(OC)OC(C)=O.
What is the InChIKey of (1,2-dimethoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is WAESNYBXQMIDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-7(11)15-10(14-3)8(12)5-4-6-9(10)13-2/h4-6H,1-3H3.
What are the key properties of (1,2-dimethoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(1,2-dimethoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 212.20 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 119089539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).