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

C17H27NO3 — CID 3378111

IUPAC3-(octylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCCCCCNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C17H27NO3/c1-2-3-4-5-6-7-10-18-16(19)14-12-8-9-13(11-12)15(14)17(20)21/h8-9,12-15H,2-7,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyRKZPKXHTMXUNHG-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.99
Rot. Bonds9

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

3-(octylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3378111) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-(octylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(octylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3378111
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name3-(octylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCCCCCNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C17H27NO3/c1-2-3-4-5-6-7-10-18-16(19)14-12-8-9-13(11-12)15(14)17(20)21/h8-9,12-15H,2-7,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyRKZPKXHTMXUNHG-UHFFFAOYSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(octylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(octylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3378111) is 3-(octylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(octylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(octylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCCCCCNC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-(octylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is RKZPKXHTMXUNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-2-3-4-5-6-7-10-18-16(19)14-12-8-9-13(11-12)15(14)17(20)21/h8-9,12-15H,2-7,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-(octylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(octylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 293.41 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3378111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).