dimethyl 2-[(1R)-3-oxocyclohexyl]propanedioate

C11H16O5 — CID 10082482

IUPACdimethyl 2-[(1R)-3-oxocyclohexyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C11H16O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7,9H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyXRRVFMYYAGGSJO-SSDOTTSWSA-N
MW228.24 g/mol
LogP0.71
Rot. Bonds3

About dimethyl 2-[(1R)-3-oxocyclohexyl]propanedioate

dimethyl 2-[(1R)-3-oxocyclohexyl]propanedioate (PubChem CID 10082482) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is dimethyl 2-[(1R)-3-oxocyclohexyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R)-3-oxocyclohexyl]propanedioate
PubChem CID10082482
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namedimethyl 2-[(1R)-3-oxocyclohexyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C11H16O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7,9H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyXRRVFMYYAGGSJO-SSDOTTSWSA-N
XLogP0.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(1R)-3-oxocyclohexyl]propanedioate 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
Cyclohexanepropanoic acid, 2-oxo-, methyl ester
CID 112036
Methyl 6-methyl-2,4-cyclohexanedionecarboxylate
CID 4661376
Dimethyl (3-oxo-2-pentylcyclopentyl)malonate
CID 103546
1,3-Dimethyl 4-oxocyclohexane-1,3-dicarboxylate
CID 225079
Dimethyl 2-oxocyclohexane-1,3-dicarboxylate
CID 2802935
1,1-Diethyl 4-oxocyclohexane-1,1-dicarboxylate
CID 2776071
Methyl 6-[3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexyl]-6-oxohexanoate
CID 3743979
Diethyl 2-cyclohexylmalonate
CID 240541
Diethyl methyl(3-oxocyclohexyl)malonate
CID 103616
Methyl 2-methyl-6-oxocyclohexane-1-carboxylate
CID 11116478
Methyl 2-(3-oxocyclohexyl)acetate
CID 566095

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R)-3-oxocyclohexyl]propanedioate?
The IUPAC name of dimethyl 2-[(1R)-3-oxocyclohexyl]propanedioate (CID 10082482) is dimethyl 2-[(1R)-3-oxocyclohexyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R)-3-oxocyclohexyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R)-3-oxocyclohexyl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1CCCC(=O)C1.
What is the InChIKey of dimethyl 2-[(1R)-3-oxocyclohexyl]propanedioate?
The InChIKey is XRRVFMYYAGGSJO-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H16O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7,9H,3-6H2,1-2H3/t7-/m1/s1.
What are the key properties of dimethyl 2-[(1R)-3-oxocyclohexyl]propanedioate?
dimethyl 2-[(1R)-3-oxocyclohexyl]propanedioate has a molecular weight of 228.24 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R)-3-oxocyclohexyl]propanedioate is sourced from PubChem (CID 10082482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).