6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C18H23NO3 — CID 2932841

IUPAC6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCCCCc1ccccc1
InChIInChI=1S/C18H23NO3/c20-17(15-11-4-5-12-16(15)18(21)22)19-13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,15-16H,6-7,10-13H2,(H,19,20)(H,21,22)
InChIKeyBYKCRQQMVNPFKN-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.79
Rot. Bonds7

About 6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 2932841) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID2932841
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCCCCc1ccccc1
InChIInChI=1S/C18H23NO3/c20-17(15-11-4-5-12-16(15)18(21)22)19-13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,15-16H,6-7,10-13H2,(H,19,20)(H,21,22)
InChIKeyBYKCRQQMVNPFKN-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.79
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 2932841) is 6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NCCCCc1ccccc1.
What is the InChIKey of 6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BYKCRQQMVNPFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c20-17(15-11-4-5-12-16(15)18(21)22)19-13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,15-16H,6-7,10-13H2,(H,19,20)(H,21,22).
What are the key properties of 6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2932841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).