dimethyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate

C13H18O4 — CID 72965385

IUPACdimethyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2C3CCC(C3)C12
InChIInChI=1S/C13H18O4/c1-16-12(14)10-8-6-3-4-7(5-6)9(8)11(10)13(15)17-2/h6-11H,3-5H2,1-2H3
InChIKeyCZTKAFISSKQCJH-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.24
Rot. Bonds2

About dimethyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate

dimethyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate (PubChem CID 72965385) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is dimethyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
PubChem CID72965385
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namedimethyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2C3CCC(C3)C12
InChIInChI=1S/C13H18O4/c1-16-12(14)10-8-6-3-4-7(5-6)9(8)11(10)13(15)17-2/h6-11H,3-5H2,1-2H3
InChIKeyCZTKAFISSKQCJH-UHFFFAOYSA-N
XLogP1.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate?
The IUPAC name of dimethyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate (CID 72965385) is dimethyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate.
What is the SMILES notation for dimethyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate?
The canonical SMILES for dimethyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate is COC(=O)C1C(C(=O)OC)C2C3CCC(C3)C12.
What is the InChIKey of dimethyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate?
The InChIKey is CZTKAFISSKQCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-16-12(14)10-8-6-3-4-7(5-6)9(8)11(10)13(15)17-2/h6-11H,3-5H2,1-2H3.
What are the key properties of dimethyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate?
dimethyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate is sourced from PubChem (CID 72965385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).