2-(2,2-dimethoxyethylcarbamoyl)cyclohexane-1-carboxylic acid

C12H21NO5 — CID 2737716

IUPAC2-(2,2-dimethoxyethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCOC(CNC(=O)C1CCCCC1C(=O)O)OC
InChIInChI=1S/C12H21NO5/c1-17-10(18-2)7-13-11(14)8-5-3-4-6-9(8)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyLPEYGMYXSZYVTB-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.61
Rot. Bonds6

About 2-(2,2-dimethoxyethylcarbamoyl)cyclohexane-1-carboxylic acid

2-(2,2-dimethoxyethylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 2737716) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-(2,2-dimethoxyethylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-dimethoxyethylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID2737716
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-(2,2-dimethoxyethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCOC(CNC(=O)C1CCCCC1C(=O)O)OC
InChIInChI=1S/C12H21NO5/c1-17-10(18-2)7-13-11(14)8-5-3-4-6-9(8)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyLPEYGMYXSZYVTB-UHFFFAOYSA-N
XLogP0.61
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyethylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2,2-dimethoxyethylcarbamoyl)cyclohexane-1-carboxylic acid (CID 2737716) is 2-(2,2-dimethoxyethylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2,2-dimethoxyethylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2,2-dimethoxyethylcarbamoyl)cyclohexane-1-carboxylic acid is COC(CNC(=O)C1CCCCC1C(=O)O)OC.
What is the InChIKey of 2-(2,2-dimethoxyethylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is LPEYGMYXSZYVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-17-10(18-2)7-13-11(14)8-5-3-4-6-9(8)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(2,2-dimethoxyethylcarbamoyl)cyclohexane-1-carboxylic acid?
2-(2,2-dimethoxyethylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyethylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2737716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).