dimethyl tricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate

C14H14O4 — CID 2850216

IUPACdimethyl tricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C=CC1C1C=CC21
InChIInChI=1S/C14H14O4/c1-17-13(15)11-9-5-6-10(8-4-3-7(8)9)12(11)14(16)18-2/h3-10H,1-2H3
InChIKeyPPINETRWBOZSGM-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.25
Rot. Bonds2

About dimethyl tricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate

dimethyl tricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate (PubChem CID 2850216) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is dimethyl tricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl tricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate
PubChem CID2850216
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namedimethyl tricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C=CC1C1C=CC21
InChIInChI=1S/C14H14O4/c1-17-13(15)11-9-5-6-10(8-4-3-7(8)9)12(11)14(16)18-2/h3-10H,1-2H3
InChIKeyPPINETRWBOZSGM-UHFFFAOYSA-N
XLogP1.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.25
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[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate?
The IUPAC name of dimethyl tricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate (CID 2850216) is dimethyl tricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate.
What is the SMILES notation for dimethyl tricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate?
The canonical SMILES for dimethyl tricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2C=CC1C1C=CC21.
What is the InChIKey of dimethyl tricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate?
The InChIKey is PPINETRWBOZSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-17-13(15)11-9-5-6-10(8-4-3-7(8)9)12(11)14(16)18-2/h3-10H,1-2H3.
What are the key properties of dimethyl tricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate?
dimethyl tricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate has a molecular weight of 246.26 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl tricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate is sourced from PubChem (CID 2850216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).