3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H27NO3 — CID 2932464

IUPAC3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCC(CC)CNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C17H27NO3/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(20)21/h7-8,11-15H,3-6,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyLDANTJAENASOOT-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.84
Rot. Bonds8

About 3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2932464) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2932464
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCC(CC)CNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C17H27NO3/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(20)21/h7-8,11-15H,3-6,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyLDANTJAENASOOT-UHFFFAOYSA-N
XLogP2.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2932464) is 3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCC(CC)CNC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is LDANTJAENASOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(20)21/h7-8,11-15H,3-6,9-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 293.41 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2932464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).