diethyl 4-oxocyclohexane-1,2-dicarboxylate

C12H18O5 — CID 14062941

IUPACdiethyl 4-oxocyclohexane-1,2-dicarboxylate
SMILESCCOC(=O)C1CCC(=O)CC1C(=O)OCC
InChIInChI=1S/C12H18O5/c1-3-16-11(14)9-6-5-8(13)7-10(9)12(15)17-4-2/h9-10H,3-7H2,1-2H3
InChIKeyNGGWQSPUCRBKNO-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.10
Rot. Bonds4

About diethyl 4-oxocyclohexane-1,2-dicarboxylate

diethyl 4-oxocyclohexane-1,2-dicarboxylate (PubChem CID 14062941) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is diethyl 4-oxocyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-oxocyclohexane-1,2-dicarboxylate
PubChem CID14062941
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namediethyl 4-oxocyclohexane-1,2-dicarboxylate
SMILESCCOC(=O)C1CCC(=O)CC1C(=O)OCC
InChIInChI=1S/C12H18O5/c1-3-16-11(14)9-6-5-8(13)7-10(9)12(15)17-4-2/h9-10H,3-7H2,1-2H3
InChIKeyNGGWQSPUCRBKNO-UHFFFAOYSA-N
XLogP1.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate
CID 125042037
ethyl (1R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 166968043
ethyl (2R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 163993151
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
CID 22215804
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551
(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 36691021
ethyl 2-(cyanomethylcarbamoyl)-4-oxocyclopentane-1-carboxylate
CID 91236922
ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841
diethyl 5-oxopyrrolidine-2,3-dicarboxylate
CID 45272996

Frequently Asked Questions

What is the IUPAC name of diethyl 4-oxocyclohexane-1,2-dicarboxylate?
The IUPAC name of diethyl 4-oxocyclohexane-1,2-dicarboxylate (CID 14062941) is diethyl 4-oxocyclohexane-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-oxocyclohexane-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-oxocyclohexane-1,2-dicarboxylate is CCOC(=O)C1CCC(=O)CC1C(=O)OCC.
What is the InChIKey of diethyl 4-oxocyclohexane-1,2-dicarboxylate?
The InChIKey is NGGWQSPUCRBKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-16-11(14)9-6-5-8(13)7-10(9)12(15)17-4-2/h9-10H,3-7H2,1-2H3.
What are the key properties of diethyl 4-oxocyclohexane-1,2-dicarboxylate?
diethyl 4-oxocyclohexane-1,2-dicarboxylate has a molecular weight of 242.27 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-oxocyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 14062941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).