dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate

C13H14O4 — CID 53375881

IUPACdimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate
SMILESCOC(=O)C12C3C4CC(C31)C1C4C12C(=O)OC
InChIInChI=1S/C13H14O4/c1-16-10(14)12-6-4-3-5(7(6)12)9-8(4)13(9,12)11(15)17-2/h4-9H,3H2,1-2H3
InChIKeyIDQBPOJUXSHDSF-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.46
Rot. Bonds2

About dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate

dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate (PubChem CID 53375881) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate
PubChem CID53375881
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namedimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate
SMILESCOC(=O)C12C3C4CC(C31)C1C4C12C(=O)OC
InChIInChI=1S/C13H14O4/c1-16-10(14)12-6-4-3-5(7(6)12)9-8(4)13(9,12)11(15)17-2/h4-9H,3H2,1-2H3
InChIKeyIDQBPOJUXSHDSF-UHFFFAOYSA-N
XLogP0.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate?
The IUPAC name of dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate (CID 53375881) is dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate.
What is the SMILES notation for dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate?
The canonical SMILES for dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate is COC(=O)C12C3C4CC(C31)C1C4C12C(=O)OC.
What is the InChIKey of dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate?
The InChIKey is IDQBPOJUXSHDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-16-10(14)12-6-4-3-5(7(6)12)9-8(4)13(9,12)11(15)17-2/h4-9H,3H2,1-2H3.
What are the key properties of dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate?
dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate has a molecular weight of 234.25 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate is sourced from PubChem (CID 53375881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).