dimethyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate

C11H14O5 — CID 25105108

IUPACdimethyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(=O)C=C(C)C1
InChIInChI=1S/C11H14O5/c1-7-4-8(12)6-11(5-7,9(13)15-2)10(14)16-3/h4H,5-6H2,1-3H3
InChIKeyCBCRZVFCXKBQRM-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.63
Rot. Bonds2

About dimethyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate

dimethyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate (PubChem CID 25105108) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is dimethyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate
PubChem CID25105108
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namedimethyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(=O)C=C(C)C1
InChIInChI=1S/C11H14O5/c1-7-4-8(12)6-11(5-7,9(13)15-2)10(14)16-3/h4H,5-6H2,1-3H3
InChIKeyCBCRZVFCXKBQRM-UHFFFAOYSA-N
XLogP0.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate (CID 25105108) is dimethyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(=O)C=C(C)C1.
What is the InChIKey of dimethyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is CBCRZVFCXKBQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-7-4-8(12)6-11(5-7,9(13)15-2)10(14)16-3/h4H,5-6H2,1-3H3.
What are the key properties of dimethyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate?
dimethyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 25105108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).