4-[but-3-en-2-yl(methyl)amino]cyclohexan-1-one

C11H19NO — CID 79120022

IUPAC4-[but-3-en-2-yl(methyl)amino]cyclohexan-1-one
SMILESC=CC(C)N(C)C1CCC(=O)CC1
InChIInChI=1S/C11H19NO/c1-4-9(2)12(3)10-5-7-11(13)8-6-10/h4,9-10H,1,5-8H2,2-3H3
InChIKeyHFVNZQLASHUMPI-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.00
Rot. Bonds3

About 4-[but-3-en-2-yl(methyl)amino]cyclohexan-1-one

4-[but-3-en-2-yl(methyl)amino]cyclohexan-1-one (PubChem CID 79120022) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 4-[but-3-en-2-yl(methyl)amino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[but-3-en-2-yl(methyl)amino]cyclohexan-1-one
PubChem CID79120022
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name4-[but-3-en-2-yl(methyl)amino]cyclohexan-1-one
SMILESC=CC(C)N(C)C1CCC(=O)CC1
InChIInChI=1S/C11H19NO/c1-4-9(2)12(3)10-5-7-11(13)8-6-10/h4,9-10H,1,5-8H2,2-3H3
InChIKeyHFVNZQLASHUMPI-UHFFFAOYSA-N
XLogP2.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
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 4-[but-3-en-2-yl(methyl)amino]cyclohexan-1-one?
The IUPAC name of 4-[but-3-en-2-yl(methyl)amino]cyclohexan-1-one (CID 79120022) is 4-[but-3-en-2-yl(methyl)amino]cyclohexan-1-one.
What is the SMILES notation for 4-[but-3-en-2-yl(methyl)amino]cyclohexan-1-one?
The canonical SMILES for 4-[but-3-en-2-yl(methyl)amino]cyclohexan-1-one is C=CC(C)N(C)C1CCC(=O)CC1.
What is the InChIKey of 4-[but-3-en-2-yl(methyl)amino]cyclohexan-1-one?
The InChIKey is HFVNZQLASHUMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-9(2)12(3)10-5-7-11(13)8-6-10/h4,9-10H,1,5-8H2,2-3H3.
What are the key properties of 4-[but-3-en-2-yl(methyl)amino]cyclohexan-1-one?
4-[but-3-en-2-yl(methyl)amino]cyclohexan-1-one has a molecular weight of 181.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[but-3-en-2-yl(methyl)amino]cyclohexan-1-one is sourced from PubChem (CID 79120022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).