diethyl 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate

C15H22O4 — CID 59371054

IUPACdiethyl 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C2C=CC(C2)C1(C)C
InChIInChI=1S/C15H22O4/c1-5-18-12(16)15(13(17)19-6-2)11-8-7-10(9-11)14(15,3)4/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyOTKBGCKGSQSOFL-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.33
Rot. Bonds4

About diethyl 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate

diethyl 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate (PubChem CID 59371054) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is diethyl 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
PubChem CID59371054
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namediethyl 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C2C=CC(C2)C1(C)C
InChIInChI=1S/C15H22O4/c1-5-18-12(16)15(13(17)19-6-2)11-8-7-10(9-11)14(15,3)4/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyOTKBGCKGSQSOFL-UHFFFAOYSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate
CID 14792534
2,2,2-trifluoroethyl (1S,2R,4R)-2,3,3-trimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101358450
(2-ethoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-oxophosphanium
CID 135041748
ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 69241051
ethyl (1R,2S,4S)-2-(diethylcarbamoyloxy)-3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102095066
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
diethyl 1,2,3-trimethylcyclopentane-1,3-dicarboxylate
CID 143831911
ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 93483976
diethyl 4,6-dihydrocyclopenta[c]furan-5,5-dicarboxylate
CID 15814402
ethyl 1-carbonochloridoylcyclobutane-1-carboxylate
CID 19096810
ethyl 2-methyl-1,3-dithiane-2-carboxylate
CID 13497642

Frequently Asked Questions

What is the IUPAC name of diethyl 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate?
The IUPAC name of diethyl 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate (CID 59371054) is diethyl 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate?
The canonical SMILES for diethyl 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C2C=CC(C2)C1(C)C.
What is the InChIKey of diethyl 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate?
The InChIKey is OTKBGCKGSQSOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-5-18-12(16)15(13(17)19-6-2)11-8-7-10(9-11)14(15,3)4/h7-8,10-11H,5-6,9H2,1-4H3.
What are the key properties of diethyl 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate?
diethyl 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate is sourced from PubChem (CID 59371054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).