Basic information
- CAS
1113-13-9- Standard SMILES
COC(=O)C(C(=O)OC)C1CCCC(=O)C1- InChIKey
XRRVFMYYAGGSJO-UHFFFAOYSA-N- Molecular formula
- C11H16O5
- Average molar mass
- 228.24 g/mol
- Monoisotopic mass
- 228.09977361
Overview
Dimethyl (3-oxocyclohexyl)malonate is a dicarboxylic acid.
Names & identifiers
- Preferred name
- Cmldbu00002581
- IUPAC
- dimethyl 2-(3-oxocyclohexyl)propanedioate
- English name
- 2-(3-OXO-CYCLOHEXYL)-MALONIC ACID DIMETHYL ESTER
- Molecular formula
- C11H16O5
- Molecular weight
- 228.24
Names & synonyms
33646-18-3CMLDBU00002581DTXSID70326840RefChem:334263DTXCID60277953dimethyl 2-(3-oxocyclohexyl)propanedioatedimethyl (3-oxocyclohexyl)malonateSCHEMBL5180248CHEMBL1967556CHEBI:177781CMLD2_000035NSC618238
Show more names
2-(3-OXO-CYCLOHEXYL)-MALONIC ACID DIMETHYL ESTERPropanedioic acid, 2-(3-oxocyclohexyl)-, 1,3-dimethyl ester
Dimethyl 2-(3-oxocyclohexyl)malonateAKOS015965620CCG-102275Dimethyl (3-oxocyclohexyl)propanedioateNSC-618238NCI60_005493SR-05000001256SR-05000001256-1
Database identifiers
- CAS
1113-13-9、33646-18-3- PubChem CID
- 358296
- DTXSID
DTXSID70326840- ChEMBL
CHEMBL1967556- ChEBI
CHEBI:177781- Nikkaji
- J1.089.812I
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 281
Experimental & physicochemical properties
Solubilityslightly
Boiling Point113.00 °C. @ 760.00 mm Hg
Physicochemical properties
- Boiling point
- 140 °C · 140 °C(Press: 1 Torr)
- Density
- 1.17 · 1.170±0.06 g/cm3(Predicted)
- pka
- 12.23 · 12.23±0.20(Predicted)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Suppliers1 total
南京合巨药业有限公司25-57027686 17372956142 · [email protected]
Additional notes
DefinitionChEBI: Dimethyl (3-oxocyclohexyl)malonate is a dicarboxylic acid.
Related reactions
2 records
Compound notes
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