dimethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)benzene-1,2-dicarboxylate

C17H18O4 — CID 69028868

IUPACdimethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(C2CC3C=CC2C3)c1C(=O)OC
InChIInChI=1S/C17H18O4/c1-20-16(18)13-5-3-4-12(15(13)17(19)21-2)14-9-10-6-7-11(14)8-10/h3-7,10-11,14H,8-9H2,1-2H3
InChIKeyVEPCASGBWYPBAG-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.94
Rot. Bonds3

About dimethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)benzene-1,2-dicarboxylate

dimethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)benzene-1,2-dicarboxylate (PubChem CID 69028868) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is dimethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)benzene-1,2-dicarboxylate
PubChem CID69028868
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Namedimethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(C2CC3C=CC2C3)c1C(=O)OC
InChIInChI=1S/C17H18O4/c1-20-16(18)13-5-3-4-12(15(13)17(19)21-2)14-9-10-6-7-11(14)8-10/h3-7,10-11,14H,8-9H2,1-2H3
InChIKeyVEPCASGBWYPBAG-UHFFFAOYSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)benzene-1,2-dicarboxylate 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

2-(2-bicyclo[2.2.1]hept-5-enyl)benzoic acid
CID 23025177
2-cyclohexylpropan-2-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-1-carboxylate
CID 172780327
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate
CID 68811032
methyl 2-(2-phenylcyclopropyl)benzoate
CID 54447263
dimethyl 3-(oxiran-2-ylmethyl)benzene-1,2-dicarboxylate
CID 87081717
dimethyl 3-trimethylsilylbenzene-1,2-dicarboxylate
CID 24938477
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(4-bromopyrrolidin-2-yl)benzoate
CID 156768354
methyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate
CID 11023628
methyl 2-cyclobutyl-6-methylbenzoate
CID 144575018

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)benzene-1,2-dicarboxylate (CID 69028868) is dimethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)benzene-1,2-dicarboxylate is COC(=O)c1cccc(C2CC3C=CC2C3)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)benzene-1,2-dicarboxylate?
The InChIKey is VEPCASGBWYPBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-20-16(18)13-5-3-4-12(15(13)17(19)21-2)14-9-10-6-7-11(14)8-10/h3-7,10-11,14H,8-9H2,1-2H3.
What are the key properties of dimethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)benzene-1,2-dicarboxylate?
dimethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)benzene-1,2-dicarboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 69028868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).