1-(azepan-4-yl)pent-4-en-1-one

C11H19NO — CID 67914901

IUPAC1-(azepan-4-yl)pent-4-en-1-one
SMILESC=CCCC(=O)C1CCCNCC1
InChIInChI=1S/C11H19NO/c1-2-3-6-11(13)10-5-4-8-12-9-7-10/h2,10,12H,1,3-9H2
InChIKeyVBHJJCGKMQQPTK-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.91
Rot. Bonds4

About 1-(azepan-4-yl)pent-4-en-1-one

1-(azepan-4-yl)pent-4-en-1-one (PubChem CID 67914901) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-(azepan-4-yl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(azepan-4-yl)pent-4-en-1-one
PubChem CID67914901
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-(azepan-4-yl)pent-4-en-1-one
SMILESC=CCCC(=O)C1CCCNCC1
InChIInChI=1S/C11H19NO/c1-2-3-6-11(13)10-5-4-8-12-9-7-10/h2,10,12H,1,3-9H2
InChIKeyVBHJJCGKMQQPTK-UHFFFAOYSA-N
XLogP1.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
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 1-(azepan-4-yl)pent-4-en-1-one?
The IUPAC name of 1-(azepan-4-yl)pent-4-en-1-one (CID 67914901) is 1-(azepan-4-yl)pent-4-en-1-one.
What is the SMILES notation for 1-(azepan-4-yl)pent-4-en-1-one?
The canonical SMILES for 1-(azepan-4-yl)pent-4-en-1-one is C=CCCC(=O)C1CCCNCC1.
What is the InChIKey of 1-(azepan-4-yl)pent-4-en-1-one?
The InChIKey is VBHJJCGKMQQPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-2-3-6-11(13)10-5-4-8-12-9-7-10/h2,10,12H,1,3-9H2.
What are the key properties of 1-(azepan-4-yl)pent-4-en-1-one?
1-(azepan-4-yl)pent-4-en-1-one has a molecular weight of 181.28 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-4-yl)pent-4-en-1-one is sourced from PubChem (CID 67914901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).