3-amino-1-(6-ethyl-2-methylcyclohex-3-en-1-yl)butan-1-one

C13H23NO — CID 141222183

IUPAC3-amino-1-(6-ethyl-2-methylcyclohex-3-en-1-yl)butan-1-one
SMILESCCC1CC=CC(C)C1C(=O)CC(C)N
InChIInChI=1S/C13H23NO/c1-4-11-7-5-6-9(2)13(11)12(15)8-10(3)14/h5-6,9-11,13H,4,7-8,14H2,1-3H3
InChIKeyACCGUPKGIQQOJS-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.53
Rot. Bonds4

About 3-amino-1-(6-ethyl-2-methylcyclohex-3-en-1-yl)butan-1-one

3-amino-1-(6-ethyl-2-methylcyclohex-3-en-1-yl)butan-1-one (PubChem CID 141222183) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 3-amino-1-(6-ethyl-2-methylcyclohex-3-en-1-yl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-(6-ethyl-2-methylcyclohex-3-en-1-yl)butan-1-one
PubChem CID141222183
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name3-amino-1-(6-ethyl-2-methylcyclohex-3-en-1-yl)butan-1-one
SMILESCCC1CC=CC(C)C1C(=O)CC(C)N
InChIInChI=1S/C13H23NO/c1-4-11-7-5-6-9(2)13(11)12(15)8-10(3)14/h5-6,9-11,13H,4,7-8,14H2,1-3H3
InChIKeyACCGUPKGIQQOJS-UHFFFAOYSA-N
XLogP2.53
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.53
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-amino-1-(6-ethyl-2-methylcyclohex-3-en-1-yl)butan-1-one?
The IUPAC name of 3-amino-1-(6-ethyl-2-methylcyclohex-3-en-1-yl)butan-1-one (CID 141222183) is 3-amino-1-(6-ethyl-2-methylcyclohex-3-en-1-yl)butan-1-one.
What is the SMILES notation for 3-amino-1-(6-ethyl-2-methylcyclohex-3-en-1-yl)butan-1-one?
The canonical SMILES for 3-amino-1-(6-ethyl-2-methylcyclohex-3-en-1-yl)butan-1-one is CCC1CC=CC(C)C1C(=O)CC(C)N.
What is the InChIKey of 3-amino-1-(6-ethyl-2-methylcyclohex-3-en-1-yl)butan-1-one?
The InChIKey is ACCGUPKGIQQOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-4-11-7-5-6-9(2)13(11)12(15)8-10(3)14/h5-6,9-11,13H,4,7-8,14H2,1-3H3.
What are the key properties of 3-amino-1-(6-ethyl-2-methylcyclohex-3-en-1-yl)butan-1-one?
3-amino-1-(6-ethyl-2-methylcyclohex-3-en-1-yl)butan-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(6-ethyl-2-methylcyclohex-3-en-1-yl)butan-1-one is sourced from PubChem (CID 141222183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).