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

C16H25NO3 — CID 2932863

IUPAC6-(cyclohexylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NC2CCCCC2)C(C(=O)O)C1
InChIInChI=1S/C16H25NO3/c1-10-8-13(14(16(19)20)9-11(10)2)15(18)17-12-6-4-3-5-7-12/h12-14H,3-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyHJVULJCNZIKRHJ-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.88
Rot. Bonds3

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

6-(cyclohexylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 2932863) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 6-(cyclohexylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(cyclohexylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID2932863
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name6-(cyclohexylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NC2CCCCC2)C(C(=O)O)C1
InChIInChI=1S/C16H25NO3/c1-10-8-13(14(16(19)20)9-11(10)2)15(18)17-12-6-4-3-5-7-12/h12-14H,3-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyHJVULJCNZIKRHJ-UHFFFAOYSA-N
XLogP2.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.88
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-(cyclohexylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(cyclohexylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 2932863) is 6-(cyclohexylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(cyclohexylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(cyclohexylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)NC2CCCCC2)C(C(=O)O)C1.
What is the InChIKey of 6-(cyclohexylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is HJVULJCNZIKRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-10-8-13(14(16(19)20)9-11(10)2)15(18)17-12-6-4-3-5-7-12/h12-14H,3-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 6-(cyclohexylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-(cyclohexylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2932863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).