dibutyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C17H24O4 — CID 22754159

IUPACdibutyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCCCOC(=O)C1=C(C(=O)OCCCC)C2C=CC1C2
InChIInChI=1S/C17H24O4/c1-3-5-9-20-16(18)14-12-7-8-13(11-12)15(14)17(19)21-10-6-4-2/h7-8,12-13H,3-6,9-11H2,1-2H3
InChIKeySUCGSVAPILQABB-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.18
Rot. Bonds8

About dibutyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dibutyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 22754159) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is dibutyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedibutyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID22754159
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namedibutyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCCCOC(=O)C1=C(C(=O)OCCCC)C2C=CC1C2
InChIInChI=1S/C17H24O4/c1-3-5-9-20-16(18)14-12-7-8-13(11-12)15(14)17(19)21-10-6-4-2/h7-8,12-13H,3-6,9-11H2,1-2H3
InChIKeySUCGSVAPILQABB-UHFFFAOYSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dibutyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 22754159) is dibutyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dibutyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dibutyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is CCCCOC(=O)C1=C(C(=O)OCCCC)C2C=CC1C2.
What is the InChIKey of dibutyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is SUCGSVAPILQABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-5-9-20-16(18)14-12-7-8-13(11-12)15(14)17(19)21-10-6-4-2/h7-8,12-13H,3-6,9-11H2,1-2H3.
What are the key properties of dibutyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dibutyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 22754159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).