2,3-diethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

C13H18O4 — CID 22261276

IUPAC2,3-diethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESCCC1(C(=O)O)C2C=CC(C2)C1(CC)C(=O)O
InChIInChI=1S/C13H18O4/c1-3-12(10(14)15)8-5-6-9(7-8)13(12,4-2)11(16)17/h5-6,8-9H,3-4,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyZFZSDFXYDPIIBL-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.15
Rot. Bonds4

About 2,3-diethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

2,3-diethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (PubChem CID 22261276) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2,3-diethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name2,3-diethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
PubChem CID22261276
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2,3-diethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESCCC1(C(=O)O)C2C=CC(C2)C1(CC)C(=O)O
InChIInChI=1S/C13H18O4/c1-3-12(10(14)15)8-5-6-9(7-8)13(12,4-2)11(16)17/h5-6,8-9H,3-4,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyZFZSDFXYDPIIBL-UHFFFAOYSA-N
XLogP2.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,3-diethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The IUPAC name of 2,3-diethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (CID 22261276) is 2,3-diethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.
What is the SMILES notation for 2,3-diethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The canonical SMILES for 2,3-diethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is CCC1(C(=O)O)C2C=CC(C2)C1(CC)C(=O)O.
What is the InChIKey of 2,3-diethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The InChIKey is ZFZSDFXYDPIIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-12(10(14)15)8-5-6-9(7-8)13(12,4-2)11(16)17/h5-6,8-9H,3-4,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2,3-diethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
2,3-diethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 22261276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).