2,4-dimethyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C16H19NO3 — CID 3108155

IUPAC2,4-dimethyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC(C)C(C(=O)O)C(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C16H19NO3/c1-10-8-11(2)14(16(19)20)13(9-10)15(18)17-12-6-4-3-5-7-12/h3-8,11,13-14H,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUQLNUTIWPXTVGO-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.93
Rot. Bonds3

About 2,4-dimethyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

2,4-dimethyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 3108155) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2,4-dimethyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID3108155
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2,4-dimethyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC(C)C(C(=O)O)C(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C16H19NO3/c1-10-8-11(2)14(16(19)20)13(9-10)15(18)17-12-6-4-3-5-7-12/h3-8,11,13-14H,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUQLNUTIWPXTVGO-UHFFFAOYSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.93
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 2,4-dimethyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2,4-dimethyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 3108155) is 2,4-dimethyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CC1=CC(C)C(C(=O)O)C(C(=O)Nc2ccccc2)C1.
What is the InChIKey of 2,4-dimethyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UQLNUTIWPXTVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-8-11(2)14(16(19)20)13(9-10)15(18)17-12-6-4-3-5-7-12/h3-8,11,13-14H,9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2,4-dimethyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
2,4-dimethyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3108155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).