3-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid

C13H23NO4 — CID 81061705

IUPAC3-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOCCN(C)C(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C13H23NO4/c1-3-18-8-7-14(2)12(15)10-5-4-6-11(9-10)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyCBDVTKLEHHSQKS-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.37
Rot. Bonds6

About 3-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid

3-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 81061705) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID81061705
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOCCN(C)C(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C13H23NO4/c1-3-18-8-7-14(2)12(15)10-5-4-6-11(9-10)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyCBDVTKLEHHSQKS-UHFFFAOYSA-N
XLogP1.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 81061705) is 3-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid is CCOCCN(C)C(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is CBDVTKLEHHSQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-18-8-7-14(2)12(15)10-5-4-6-11(9-10)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
3-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81061705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).