1-(1-acetylcyclohexyl)-3-(methylideneamino)butan-1-one

C13H21NO2 — CID 139379241

IUPAC1-(1-acetylcyclohexyl)-3-(methylideneamino)butan-1-one
SMILESC=NC(C)CC(=O)C1(C(C)=O)CCCCC1
InChIInChI=1S/C13H21NO2/c1-10(14-3)9-12(16)13(11(2)15)7-5-4-6-8-13/h10H,3-9H2,1-2H3
InChIKeyICPYMQWHMZATNN-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.57
Rot. Bonds5

About 1-(1-acetylcyclohexyl)-3-(methylideneamino)butan-1-one

1-(1-acetylcyclohexyl)-3-(methylideneamino)butan-1-one (PubChem CID 139379241) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-(1-acetylcyclohexyl)-3-(methylideneamino)butan-1-one.

Molecular Properties

Compound Name1-(1-acetylcyclohexyl)-3-(methylideneamino)butan-1-one
PubChem CID139379241
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-(1-acetylcyclohexyl)-3-(methylideneamino)butan-1-one
SMILESC=NC(C)CC(=O)C1(C(C)=O)CCCCC1
InChIInChI=1S/C13H21NO2/c1-10(14-3)9-12(16)13(11(2)15)7-5-4-6-8-13/h10H,3-9H2,1-2H3
InChIKeyICPYMQWHMZATNN-UHFFFAOYSA-N
XLogP2.57
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylcyclohexyl)-3-(methylideneamino)butan-1-one?
The IUPAC name of 1-(1-acetylcyclohexyl)-3-(methylideneamino)butan-1-one (CID 139379241) is 1-(1-acetylcyclohexyl)-3-(methylideneamino)butan-1-one.
What is the SMILES notation for 1-(1-acetylcyclohexyl)-3-(methylideneamino)butan-1-one?
The canonical SMILES for 1-(1-acetylcyclohexyl)-3-(methylideneamino)butan-1-one is C=NC(C)CC(=O)C1(C(C)=O)CCCCC1.
What is the InChIKey of 1-(1-acetylcyclohexyl)-3-(methylideneamino)butan-1-one?
The InChIKey is ICPYMQWHMZATNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10(14-3)9-12(16)13(11(2)15)7-5-4-6-8-13/h10H,3-9H2,1-2H3.
What are the key properties of 1-(1-acetylcyclohexyl)-3-(methylideneamino)butan-1-one?
1-(1-acetylcyclohexyl)-3-(methylideneamino)butan-1-one has a molecular weight of 223.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylcyclohexyl)-3-(methylideneamino)butan-1-one is sourced from PubChem (CID 139379241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).