dimethyl 2-oxocyclohexane-1,3-dicarboxylate

C10H14O5 — CID 2802935

IUPACdimethyl 2-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1CCCC(C(=O)OC)C1=O
InChIInChI=1S/C10H14O5/c1-14-9(12)6-4-3-5-7(8(6)11)10(13)15-2/h6-7H,3-5H2,1-2H3
InChIKeyAJMXWJDBTSDFPB-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.32
Rot. Bonds2

About dimethyl 2-oxocyclohexane-1,3-dicarboxylate

dimethyl 2-oxocyclohexane-1,3-dicarboxylate (PubChem CID 2802935) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is dimethyl 2-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-oxocyclohexane-1,3-dicarboxylate
PubChem CID2802935
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namedimethyl 2-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1CCCC(C(=O)OC)C1=O
InChIInChI=1S/C10H14O5/c1-14-9(12)6-4-3-5-7(8(6)11)10(13)15-2/h6-7H,3-5H2,1-2H3
InChIKeyAJMXWJDBTSDFPB-UHFFFAOYSA-N
XLogP0.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.32
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 2-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-oxocyclohexane-1,3-dicarboxylate (CID 2802935) is dimethyl 2-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-oxocyclohexane-1,3-dicarboxylate is COC(=O)C1CCCC(C(=O)OC)C1=O.
What is the InChIKey of dimethyl 2-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is AJMXWJDBTSDFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-14-9(12)6-4-3-5-7(8(6)11)10(13)15-2/h6-7H,3-5H2,1-2H3.
What are the key properties of dimethyl 2-oxocyclohexane-1,3-dicarboxylate?
dimethyl 2-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 214.22 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 2802935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).