dimethyl tricyclo[3.3.1.02,8]nona-3,6-diene-2,6-dicarboxylate

C13H14O4 — CID 15260885

IUPACdimethyl tricyclo[3.3.1.02,8]nona-3,6-diene-2,6-dicarboxylate
SMILESCOC(=O)C1=CC2C3CC1C=CC23C(=O)OC
InChIInChI=1S/C13H14O4/c1-16-11(14)8-6-10-9-5-7(8)3-4-13(9,10)12(15)17-2/h3-4,6-7,9-10H,5H2,1-2H3
InChIKeySBAGWWMVOURVPQ-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.08
Rot. Bonds2

About dimethyl tricyclo[3.3.1.02,8]nona-3,6-diene-2,6-dicarboxylate

dimethyl tricyclo[3.3.1.02,8]nona-3,6-diene-2,6-dicarboxylate (PubChem CID 15260885) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is dimethyl tricyclo[3.3.1.02,8]nona-3,6-diene-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl tricyclo[3.3.1.02,8]nona-3,6-diene-2,6-dicarboxylate
PubChem CID15260885
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namedimethyl tricyclo[3.3.1.02,8]nona-3,6-diene-2,6-dicarboxylate
SMILESCOC(=O)C1=CC2C3CC1C=CC23C(=O)OC
InChIInChI=1S/C13H14O4/c1-16-11(14)8-6-10-9-5-7(8)3-4-13(9,10)12(15)17-2/h3-4,6-7,9-10H,5H2,1-2H3
InChIKeySBAGWWMVOURVPQ-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl tricyclo[3.3.1.02,8]nona-3,6-diene-2,6-dicarboxylate?
The IUPAC name of dimethyl tricyclo[3.3.1.02,8]nona-3,6-diene-2,6-dicarboxylate (CID 15260885) is dimethyl tricyclo[3.3.1.02,8]nona-3,6-diene-2,6-dicarboxylate.
What is the SMILES notation for dimethyl tricyclo[3.3.1.02,8]nona-3,6-diene-2,6-dicarboxylate?
The canonical SMILES for dimethyl tricyclo[3.3.1.02,8]nona-3,6-diene-2,6-dicarboxylate is COC(=O)C1=CC2C3CC1C=CC23C(=O)OC.
What is the InChIKey of dimethyl tricyclo[3.3.1.02,8]nona-3,6-diene-2,6-dicarboxylate?
The InChIKey is SBAGWWMVOURVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-16-11(14)8-6-10-9-5-7(8)3-4-13(9,10)12(15)17-2/h3-4,6-7,9-10H,5H2,1-2H3.
What are the key properties of dimethyl tricyclo[3.3.1.02,8]nona-3,6-diene-2,6-dicarboxylate?
dimethyl tricyclo[3.3.1.02,8]nona-3,6-diene-2,6-dicarboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl tricyclo[3.3.1.02,8]nona-3,6-diene-2,6-dicarboxylate is sourced from PubChem (CID 15260885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).