1-(azonan-1-yl)but-2-en-1-one

C12H21NO — CID 174056806

IUPAC1-(azonan-1-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CCCCCCCC1
InChIInChI=1S/C12H21NO/c1-2-9-12(14)13-10-7-5-3-4-6-8-11-13/h2,9H,3-8,10-11H2,1H3
InChIKeyLPWBORKXUNMZJG-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.75
Rot. Bonds1

About 1-(azonan-1-yl)but-2-en-1-one

1-(azonan-1-yl)but-2-en-1-one (PubChem CID 174056806) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(azonan-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(azonan-1-yl)but-2-en-1-one
PubChem CID174056806
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(azonan-1-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CCCCCCCC1
InChIInChI=1S/C12H21NO/c1-2-9-12(14)13-10-7-5-3-4-6-8-11-13/h2,9H,3-8,10-11H2,1H3
InChIKeyLPWBORKXUNMZJG-UHFFFAOYSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butane;(E)-1-piperidin-1-ylbut-2-en-1-one
CID 142213243
1-piperidin-1-yldeca-2,4,8-trien-1-one
CID 163073268
1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid
CID 24698061
1-(1-oxo-1,4-thiazinan-4-yl)but-2-en-1-one
CID 78952144
ethane;(E)-1-morpholin-4-ylbut-2-en-1-one
CID 143019024
1-but-2-enoylpiperidine-4-carboxamide
CID 78907164
(2E,4E)-5-iodo-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 134893333
ethyl (3S)-1-[(E)-but-2-enoyl]piperidine-3-carboxylate
CID 81344952
(2E)-1-piperidin-1-ylhepta-2,6-dien-1-one
CID 90335627
1-(4-methoxypiperidin-1-yl)but-2-en-1-one
CID 112723226
1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
CID 76886188
4-methoxy-1-piperidin-1-ylbut-2-en-1-one
CID 154463979

Frequently Asked Questions

What is the IUPAC name of 1-(azonan-1-yl)but-2-en-1-one?
The IUPAC name of 1-(azonan-1-yl)but-2-en-1-one (CID 174056806) is 1-(azonan-1-yl)but-2-en-1-one.
What is the SMILES notation for 1-(azonan-1-yl)but-2-en-1-one?
The canonical SMILES for 1-(azonan-1-yl)but-2-en-1-one is CC=CC(=O)N1CCCCCCCC1.
What is the InChIKey of 1-(azonan-1-yl)but-2-en-1-one?
The InChIKey is LPWBORKXUNMZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-2-9-12(14)13-10-7-5-3-4-6-8-11-13/h2,9H,3-8,10-11H2,1H3.
What are the key properties of 1-(azonan-1-yl)but-2-en-1-one?
1-(azonan-1-yl)but-2-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azonan-1-yl)but-2-en-1-one is sourced from PubChem (CID 174056806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).