1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid

C13H23NO4 — CID 112729272

IUPAC1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid
SMILESCCOCCCC(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H23NO4/c1-2-18-10-6-7-11(15)14-13(12(16)17)8-4-3-5-9-13/h2-10H2,1H3,(H,14,15)(H,16,17)
InChIKeyRMERCKLPJAYUAH-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.71
Rot. Bonds7

About 1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid

1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid (PubChem CID 112729272) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid
PubChem CID112729272
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid
SMILESCCOCCCC(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H23NO4/c1-2-18-10-6-7-11(15)14-13(12(16)17)8-4-3-5-9-13/h2-10H2,1H3,(H,14,15)(H,16,17)
InChIKeyRMERCKLPJAYUAH-UHFFFAOYSA-N
XLogP1.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid
CID 113280130
1-(hexanoylamino)cycloheptane-1-carboxylic acid
CID 43341577
1-(nonanoylamino)cyclohexane-1-carboxylic acid
CID 43350921
1-(nonanoylamino)cycloheptane-1-carboxylic acid
CID 43172633
1-(3-ethoxypropylamino)cyclopentane-1-carboxylic acid
CID 71564982
1-(pentanoylamino)cyclobutane-1-carboxylic acid
CID 81164926
1-(3-methoxypropanoylamino)cyclopentane-1-carboxylic acid
CID 22574849
1-[3-(2-methoxyethoxy)propanoylamino]cycloheptane-1-carboxylic acid
CID 120539104
1-[(2-propoxyacetyl)amino]cyclohexane-1-carboxylic acid
CID 103627584
N-(1-carbamothioylcyclohexyl)-3-ethoxypropanamide
CID 55091304
1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid
CID 110188216
1-[[2-ethoxyethyl(ethyl)carbamoyl]amino]cycloheptane-1-carboxylic acid
CID 63691822

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid (CID 112729272) is 1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid is CCOCCCC(=O)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is RMERCKLPJAYUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-2-18-10-6-7-11(15)14-13(12(16)17)8-4-3-5-9-13/h2-10H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid?
1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 112729272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).