3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C17H25NO3 — CID 6467695

IUPAC3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(CC2)C1C(=O)NCC1CCCCC1
InChIInChI=1S/C17H25NO3/c19-16(18-10-11-4-2-1-3-5-11)14-12-6-8-13(9-7-12)15(14)17(20)21/h6,8,11-15H,1-5,7,9-10H2,(H,18,19)(H,20,21)
InChIKeyPEYOILALWXGWPM-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.60
Rot. Bonds4

About 3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 6467695) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID6467695
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(CC2)C1C(=O)NCC1CCCCC1
InChIInChI=1S/C17H25NO3/c19-16(18-10-11-4-2-1-3-5-11)14-12-6-8-13(9-7-12)15(14)17(20)21/h6,8,11-15H,1-5,7,9-10H2,(H,18,19)(H,20,21)
InChIKeyPEYOILALWXGWPM-UHFFFAOYSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.60
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 3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of 3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 6467695) is 3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(CC2)C1C(=O)NCC1CCCCC1.
What is the InChIKey of 3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is PEYOILALWXGWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c19-16(18-10-11-4-2-1-3-5-11)14-12-6-8-13(9-7-12)15(14)17(20)21/h6,8,11-15H,1-5,7,9-10H2,(H,18,19)(H,20,21).
What are the key properties of 3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 6467695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).