diethyl bicyclo[2.2.1]heptane-2,2-dicarboxylate

C13H20O4 — CID 12610624

IUPACdiethyl bicyclo[2.2.1]heptane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2CCC1C2
InChIInChI=1S/C13H20O4/c1-3-16-11(14)13(12(15)17-4-2)8-9-5-6-10(13)7-9/h9-10H,3-8H2,1-2H3
InChIKeyIERGPZKIDLULIU-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.92
Rot. Bonds4

About diethyl bicyclo[2.2.1]heptane-2,2-dicarboxylate

diethyl bicyclo[2.2.1]heptane-2,2-dicarboxylate (PubChem CID 12610624) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl bicyclo[2.2.1]heptane-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl bicyclo[2.2.1]heptane-2,2-dicarboxylate
PubChem CID12610624
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl bicyclo[2.2.1]heptane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2CCC1C2
InChIInChI=1S/C13H20O4/c1-3-16-11(14)13(12(15)17-4-2)8-9-5-6-10(13)7-9/h9-10H,3-8H2,1-2H3
InChIKeyIERGPZKIDLULIU-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester
CID 14833045
Bicyclo[2.2.1]heptane-2-carboxylic acid, 3,3-dimethyl-, methyl ester
CID 103659
Ethyl bicyclo(2.2.1)heptane-2-carboxylate
CID 108540
Methyl 3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 12481515
Ethyl (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]decane-2-carboxylate
CID 157342
4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester, (3aalpha,4alpha,7alpha,7aalpha)-
CID 157343
Methyl 2-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 524298
Ethyl bicyclo[2.2.1]hept-2-ylacetate
CID 15312317
Methyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 373311
Diethyl 2-methylcyclohexane-1,1-dicarboxylate
CID 272780
Ethyl 2,5-endomethylenecyclohexanecarboxylate
CID 21118411
2-(3,3-Dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl propanoate
CID 44448309

Frequently Asked Questions

What is the IUPAC name of diethyl bicyclo[2.2.1]heptane-2,2-dicarboxylate?
The IUPAC name of diethyl bicyclo[2.2.1]heptane-2,2-dicarboxylate (CID 12610624) is diethyl bicyclo[2.2.1]heptane-2,2-dicarboxylate.
What is the SMILES notation for diethyl bicyclo[2.2.1]heptane-2,2-dicarboxylate?
The canonical SMILES for diethyl bicyclo[2.2.1]heptane-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2CCC1C2.
What is the InChIKey of diethyl bicyclo[2.2.1]heptane-2,2-dicarboxylate?
The InChIKey is IERGPZKIDLULIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-16-11(14)13(12(15)17-4-2)8-9-5-6-10(13)7-9/h9-10H,3-8H2,1-2H3.
What are the key properties of diethyl bicyclo[2.2.1]heptane-2,2-dicarboxylate?
diethyl bicyclo[2.2.1]heptane-2,2-dicarboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl bicyclo[2.2.1]heptane-2,2-dicarboxylate is sourced from PubChem (CID 12610624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).