methyl 6,6-dimethoxy-5-oxocyclohexa-1,3-diene-1-carboxylate

C10H12O5 — CID 101443933

IUPACmethyl 6,6-dimethoxy-5-oxocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(=O)C1(OC)OC
InChIInChI=1S/C10H12O5/c1-13-9(12)7-5-4-6-8(11)10(7,14-2)15-3/h4-6H,1-3H3
InChIKeyMAWCGXDTGHAKOC-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.21
Rot. Bonds3

About methyl 6,6-dimethoxy-5-oxocyclohexa-1,3-diene-1-carboxylate

methyl 6,6-dimethoxy-5-oxocyclohexa-1,3-diene-1-carboxylate (PubChem CID 101443933) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is methyl 6,6-dimethoxy-5-oxocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-dimethoxy-5-oxocyclohexa-1,3-diene-1-carboxylate
PubChem CID101443933
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Namemethyl 6,6-dimethoxy-5-oxocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(=O)C1(OC)OC
InChIInChI=1S/C10H12O5/c1-13-9(12)7-5-4-6-8(11)10(7,14-2)15-3/h4-6H,1-3H3
InChIKeyMAWCGXDTGHAKOC-UHFFFAOYSA-N
XLogP0.21
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 ≤ 50.21
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 methyl 6,6-dimethoxy-5-oxocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 6,6-dimethoxy-5-oxocyclohexa-1,3-diene-1-carboxylate (CID 101443933) is methyl 6,6-dimethoxy-5-oxocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 6,6-dimethoxy-5-oxocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 6,6-dimethoxy-5-oxocyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=CC(=O)C1(OC)OC.
What is the InChIKey of methyl 6,6-dimethoxy-5-oxocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is MAWCGXDTGHAKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-13-9(12)7-5-4-6-8(11)10(7,14-2)15-3/h4-6H,1-3H3.
What are the key properties of methyl 6,6-dimethoxy-5-oxocyclohexa-1,3-diene-1-carboxylate?
methyl 6,6-dimethoxy-5-oxocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 212.20 g/mol, XLogP of 0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-dimethoxy-5-oxocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 101443933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).