dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate

C10H12O4 — CID 12865894

IUPACdimethyl cyclohexa-2,4-diene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=CC=CC1
InChIInChI=1S/C10H12O4/c1-13-8(11)10(9(12)14-2)6-4-3-5-7-10/h3-6H,7H2,1-2H3
InChIKeyGJQYIDWLJAWYEF-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.83
Rot. Bonds2

About dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate

dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate (PubChem CID 12865894) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl cyclohexa-2,4-diene-1,1-dicarboxylate
PubChem CID12865894
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namedimethyl cyclohexa-2,4-diene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=CC=CC1
InChIInChI=1S/C10H12O4/c1-13-8(11)10(9(12)14-2)6-4-3-5-7-10/h3-6H,7H2,1-2H3
InChIKeyGJQYIDWLJAWYEF-UHFFFAOYSA-N
XLogP0.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate?
The IUPAC name of dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate (CID 12865894) is dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate?
The canonical SMILES for dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=CC=CC1.
What is the InChIKey of dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate?
The InChIKey is GJQYIDWLJAWYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-13-8(11)10(9(12)14-2)6-4-3-5-7-10/h3-6H,7H2,1-2H3.
What are the key properties of dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate?
dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate has a molecular weight of 196.20 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate is sourced from PubChem (CID 12865894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).