1-[(E)-3-oxobut-1-enyl]azocan-3-one

C11H17NO2 — CID 11063327

IUPAC1-[(E)-3-oxobut-1-enyl]azocan-3-one
SMILESCC(=O)/C=C/N1CCCCCC(=O)C1
InChIInChI=1S/C11H17NO2/c1-10(13)6-8-12-7-4-2-3-5-11(14)9-12/h6,8H,2-5,7,9H2,1H3/b8-6+
InChIKeyMINSVLLLNXTSEX-SOFGYWHQSA-N
MW195.26 g/mol
LogP1.53
Rot. Bonds2

About 1-[(E)-3-oxobut-1-enyl]azocan-3-one

1-[(E)-3-oxobut-1-enyl]azocan-3-one (PubChem CID 11063327) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-[(E)-3-oxobut-1-enyl]azocan-3-one.

Molecular Properties

Compound Name1-[(E)-3-oxobut-1-enyl]azocan-3-one
PubChem CID11063327
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-[(E)-3-oxobut-1-enyl]azocan-3-one
SMILESCC(=O)/C=C/N1CCCCCC(=O)C1
InChIInChI=1S/C11H17NO2/c1-10(13)6-8-12-7-4-2-3-5-11(14)9-12/h6,8H,2-5,7,9H2,1H3/b8-6+
InChIKeyMINSVLLLNXTSEX-SOFGYWHQSA-N
XLogP1.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-oxobut-1-enyl]azocan-3-one?
The IUPAC name of 1-[(E)-3-oxobut-1-enyl]azocan-3-one (CID 11063327) is 1-[(E)-3-oxobut-1-enyl]azocan-3-one.
What is the SMILES notation for 1-[(E)-3-oxobut-1-enyl]azocan-3-one?
The canonical SMILES for 1-[(E)-3-oxobut-1-enyl]azocan-3-one is CC(=O)/C=C/N1CCCCCC(=O)C1.
What is the InChIKey of 1-[(E)-3-oxobut-1-enyl]azocan-3-one?
The InChIKey is MINSVLLLNXTSEX-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H17NO2/c1-10(13)6-8-12-7-4-2-3-5-11(14)9-12/h6,8H,2-5,7,9H2,1H3/b8-6+.
What are the key properties of 1-[(E)-3-oxobut-1-enyl]azocan-3-one?
1-[(E)-3-oxobut-1-enyl]azocan-3-one has a molecular weight of 195.26 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-oxobut-1-enyl]azocan-3-one is sourced from PubChem (CID 11063327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).