3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C18H25NO3 — CID 6471051

IUPAC3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(CC2)C1C(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H25NO3/c20-17(19-11-10-12-4-2-1-3-5-12)15-13-6-8-14(9-7-13)16(15)18(21)22/h4,6,8,13-16H,1-3,5,7,9-11H2,(H,19,20)(H,21,22)
InChIKeyDBEYVSDJDCLIOV-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.91
Rot. Bonds5

About 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 6471051) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID6471051
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(CC2)C1C(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H25NO3/c20-17(19-11-10-12-4-2-1-3-5-12)15-13-6-8-14(9-7-13)16(15)18(21)22/h4,6,8,13-16H,1-3,5,7,9-11H2,(H,19,20)(H,21,22)
InChIKeyDBEYVSDJDCLIOV-UHFFFAOYSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.91
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-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 6471051) is 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(CC2)C1C(=O)NCCC1=CCCCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is DBEYVSDJDCLIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c20-17(19-11-10-12-4-2-1-3-5-12)15-13-6-8-14(9-7-13)16(15)18(21)22/h4,6,8,13-16H,1-3,5,7,9-11H2,(H,19,20)(H,21,22).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 6471051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).