bis(2-methylpropyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C17H24O4 — CID 70926154

IUPACbis(2-methylpropyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCC(C)COC(=O)C1=C(C(=O)OCC(C)C)C2C=CC1C2
InChIInChI=1S/C17H24O4/c1-10(2)8-20-16(18)14-12-5-6-13(7-12)15(14)17(19)21-9-11(3)4/h5-6,10-13H,7-9H2,1-4H3
InChIKeyILRWCTKJBGBCAK-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.89
Rot. Bonds6

About bis(2-methylpropyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

bis(2-methylpropyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 70926154) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is bis(2-methylpropyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID70926154
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namebis(2-methylpropyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCC(C)COC(=O)C1=C(C(=O)OCC(C)C)C2C=CC1C2
InChIInChI=1S/C17H24O4/c1-10(2)8-20-16(18)14-12-5-6-13(7-12)15(14)17(19)21-9-11(3)4/h5-6,10-13H,7-9H2,1-4H3
InChIKeyILRWCTKJBGBCAK-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.89
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 bis(2-methylpropyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 70926154) is bis(2-methylpropyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is CC(C)COC(=O)C1=C(C(=O)OCC(C)C)C2C=CC1C2.
What is the InChIKey of bis(2-methylpropyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is ILRWCTKJBGBCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(2)8-20-16(18)14-12-5-6-13(7-12)15(14)17(19)21-9-11(3)4/h5-6,10-13H,7-9H2,1-4H3.
What are the key properties of bis(2-methylpropyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
bis(2-methylpropyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 70926154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).