3-[cyclohex-2-en-1-yl(ethyl)amino]butanoic acid

C12H21NO2 — CID 114620422

IUPAC3-[cyclohex-2-en-1-yl(ethyl)amino]butanoic acid
SMILESCCN(C(C)CC(=O)O)C1C=CCCC1
InChIInChI=1S/C12H21NO2/c1-3-13(10(2)9-12(14)15)11-7-5-4-6-8-11/h5,7,10-11H,3-4,6,8-9H2,1-2H3,(H,14,15)
InChIKeyUIQQGLZPVNIPNU-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.28
Rot. Bonds5

About 3-[cyclohex-2-en-1-yl(ethyl)amino]butanoic acid

3-[cyclohex-2-en-1-yl(ethyl)amino]butanoic acid (PubChem CID 114620422) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-[cyclohex-2-en-1-yl(ethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[cyclohex-2-en-1-yl(ethyl)amino]butanoic acid
PubChem CID114620422
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-[cyclohex-2-en-1-yl(ethyl)amino]butanoic acid
SMILESCCN(C(C)CC(=O)O)C1C=CCCC1
InChIInChI=1S/C12H21NO2/c1-3-13(10(2)9-12(14)15)11-7-5-4-6-8-11/h5,7,10-11H,3-4,6,8-9H2,1-2H3,(H,14,15)
InChIKeyUIQQGLZPVNIPNU-UHFFFAOYSA-N
XLogP2.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
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 3-[cyclohex-2-en-1-yl(ethyl)amino]butanoic acid?
The IUPAC name of 3-[cyclohex-2-en-1-yl(ethyl)amino]butanoic acid (CID 114620422) is 3-[cyclohex-2-en-1-yl(ethyl)amino]butanoic acid.
What is the SMILES notation for 3-[cyclohex-2-en-1-yl(ethyl)amino]butanoic acid?
The canonical SMILES for 3-[cyclohex-2-en-1-yl(ethyl)amino]butanoic acid is CCN(C(C)CC(=O)O)C1C=CCCC1.
What is the InChIKey of 3-[cyclohex-2-en-1-yl(ethyl)amino]butanoic acid?
The InChIKey is UIQQGLZPVNIPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-13(10(2)9-12(14)15)11-7-5-4-6-8-11/h5,7,10-11H,3-4,6,8-9H2,1-2H3,(H,14,15).
What are the key properties of 3-[cyclohex-2-en-1-yl(ethyl)amino]butanoic acid?
3-[cyclohex-2-en-1-yl(ethyl)amino]butanoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohex-2-en-1-yl(ethyl)amino]butanoic acid is sourced from PubChem (CID 114620422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).