1-(azepan-1-yl)-3-methylbut-2-en-1-one

C11H19NO — CID 27978

IUPAC1-(azepan-1-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCCCCC1
InChIInChI=1S/C11H19NO/c1-10(2)9-11(13)12-7-5-3-4-6-8-12/h9H,3-8H2,1-2H3
InChIKeyOWVQKBUPWHGXFJ-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.36
Rot. Bonds1

About 1-(azepan-1-yl)-3-methylbut-2-en-1-one

1-(azepan-1-yl)-3-methylbut-2-en-1-one (PubChem CID 27978) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-methylbut-2-en-1-one
PubChem CID27978
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-(azepan-1-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCCCCC1
InChIInChI=1S/C11H19NO/c1-10(2)9-11(13)12-7-5-3-4-6-8-12/h9H,3-8H2,1-2H3
InChIKeyOWVQKBUPWHGXFJ-UHFFFAOYSA-N
XLogP2.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-methylbut-2-en-1-one (CID 27978) is 1-(azepan-1-yl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-methylbut-2-en-1-one?
The InChIKey is OWVQKBUPWHGXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-10(2)9-11(13)12-7-5-3-4-6-8-12/h9H,3-8H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-3-methylbut-2-en-1-one?
1-(azepan-1-yl)-3-methylbut-2-en-1-one has a molecular weight of 181.28 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 27978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).