6-(cycloheptylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C17H27NO3 — CID 2931321

IUPAC6-(cycloheptylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NC2CCCCCC2)C(C(=O)O)C1
InChIInChI=1S/C17H27NO3/c1-11-9-14(15(17(20)21)10-12(11)2)16(19)18-13-7-5-3-4-6-8-13/h13-15H,3-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyBYQUTFYMDFZJDE-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.27
Rot. Bonds3

About 6-(cycloheptylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-(cycloheptylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 2931321) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 6-(cycloheptylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(cycloheptylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID2931321
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name6-(cycloheptylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NC2CCCCCC2)C(C(=O)O)C1
InChIInChI=1S/C17H27NO3/c1-11-9-14(15(17(20)21)10-12(11)2)16(19)18-13-7-5-3-4-6-8-13/h13-15H,3-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyBYQUTFYMDFZJDE-UHFFFAOYSA-N
XLogP3.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.27
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 6-(cycloheptylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(cycloheptylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 2931321) is 6-(cycloheptylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(cycloheptylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(cycloheptylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)NC2CCCCCC2)C(C(=O)O)C1.
What is the InChIKey of 6-(cycloheptylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is BYQUTFYMDFZJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-11-9-14(15(17(20)21)10-12(11)2)16(19)18-13-7-5-3-4-6-8-13/h13-15H,3-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 6-(cycloheptylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-(cycloheptylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 293.41 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cycloheptylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2931321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).