1,3-Dimethyl 4-oxocyclohexane-1,3-dicarboxylate

C10H14O5 — CID 225079

IUPACdimethyl 4-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1CCC(=O)C(C1)C(=O)OC
InChIInChI=1S/C10H14O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h6-7H,3-5H2,1-2H3
InChIKeyUIRWIOJXMVHYNA-UHFFFAOYSA-N
MW214.21 g/mol
LogP0.40
Rot. Bonds4

About 1,3-Dimethyl 4-oxocyclohexane-1,3-dicarboxylate

1,3-Dimethyl 4-oxocyclohexane-1,3-dicarboxylate (PubChem CID 225079) has the molecular formula C10H14O5 and a molecular weight of 214.21 g/mol. Its IUPAC name is dimethyl 4-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name1,3-Dimethyl 4-oxocyclohexane-1,3-dicarboxylate
PubChem CID225079
Molecular FormulaC10H14O5
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Namedimethyl 4-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1CCC(=O)C(C1)C(=O)OC
InChIInChI=1S/C10H14O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h6-7H,3-5H2,1-2H3
InChIKeyUIRWIOJXMVHYNA-UHFFFAOYSA-N
XLogP0.40
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity284

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-Dimethyl 4-oxocyclohexane-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cmldbu00002581
CID 358296
Methyl 6-methyl-2,4-cyclohexanedionecarboxylate
CID 4661376
Dimethyl 2-oxocyclohexane-1,3-dicarboxylate
CID 2802935
1,5-Dimethyl 2-acetylpentanedioate
CID 356818
Dimethyl (R)-2-(3-oxocyclohexyl)malonate
CID 10082482
Methyl 3-methyl-2-oxocyclohexane-1-carboxylate
CID 11194576
Trimethyl 4-oxocyclohexane-1,1,3-tricarboxylate
CID 13782253
Methyl 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate
CID 101027
Trimethyl cyclohexane-1,3,5-tricarboxylate
CID 247401
Ethyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexanecarboxylate
CID 371783
Methyl 5-methyl-2-oxocyclohexane-1-carboxylate
CID 15005178
Methyl 5-acetyl-2,2-dimethyl-4,6-dioxocyclohexanecarboxylate
CID 2834747

Frequently Asked Questions

What is the IUPAC name of 1,3-Dimethyl 4-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of 1,3-Dimethyl 4-oxocyclohexane-1,3-dicarboxylate (CID 225079) is dimethyl 4-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 1,3-Dimethyl 4-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for 1,3-Dimethyl 4-oxocyclohexane-1,3-dicarboxylate is COC(=O)C1CCC(=O)C(C1)C(=O)OC.
What is the InChIKey of 1,3-Dimethyl 4-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is UIRWIOJXMVHYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h6-7H,3-5H2,1-2H3.
What are the key properties of 1,3-Dimethyl 4-oxocyclohexane-1,3-dicarboxylate?
1,3-Dimethyl 4-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 214.21 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-Dimethyl 4-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 225079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).