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

C14H20O4 — CID 556803

IUPACdiethyl 5-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)C1C2C=C(C)C(C2)C1C(=O)OCC
InChIInChI=1S/C14H20O4/c1-4-17-13(15)11-9-6-8(3)10(7-9)12(11)14(16)18-5-2/h6,9-12H,4-5,7H2,1-3H3
InChIKeyMNCJAYVXABHLQP-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.94
Rot. Bonds4

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

diethyl 5-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 556803) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is diethyl 5-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID556803
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namediethyl 5-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)C1C2C=C(C)C(C2)C1C(=O)OCC
InChIInChI=1S/C14H20O4/c1-4-17-13(15)11-9-6-8(3)10(7-9)12(11)14(16)18-5-2/h6,9-12H,4-5,7H2,1-3H3
InChIKeyMNCJAYVXABHLQP-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-norbornene-2-carboxylate
CID 24986
Dimethyl carbate
CID 10921747
Dimethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 38295
2-Methyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 98465
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
cis-5-Norbornene-endo-2,3-dicarboxylic acid monomethyl ester
CID 11435525
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
rel-2-Methyl (1R,2S,3R,4S)-bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 10899553
Dimethyl 4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylate
CID 44320884

Frequently Asked Questions

What is the IUPAC name of diethyl 5-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of diethyl 5-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 556803) is diethyl 5-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for diethyl 5-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for diethyl 5-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCOC(=O)C1C2C=C(C)C(C2)C1C(=O)OCC.
What is the InChIKey of diethyl 5-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is MNCJAYVXABHLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-17-13(15)11-9-6-8(3)10(7-9)12(11)14(16)18-5-2/h6,9-12H,4-5,7H2,1-3H3.
What are the key properties of diethyl 5-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
diethyl 5-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 556803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).