3-but-3-en-2-ylazepan-2-one

C10H17NO — CID 104679572

IUPAC3-but-3-en-2-ylazepan-2-one
SMILESC=CC(C)C1CCCCNC1=O
InChIInChI=1S/C10H17NO/c1-3-8(2)9-6-4-5-7-11-10(9)12/h3,8-9H,1,4-7H2,2H3,(H,11,12)
InChIKeyNPZKPOIIFKJZNX-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.72
Rot. Bonds2

About 3-but-3-en-2-ylazepan-2-one

3-but-3-en-2-ylazepan-2-one (PubChem CID 104679572) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-but-3-en-2-ylazepan-2-one.

Molecular Properties

Compound Name3-but-3-en-2-ylazepan-2-one
PubChem CID104679572
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-but-3-en-2-ylazepan-2-one
SMILESC=CC(C)C1CCCCNC1=O
InChIInChI=1S/C10H17NO/c1-3-8(2)9-6-4-5-7-11-10(9)12/h3,8-9H,1,4-7H2,2H3,(H,11,12)
InChIKeyNPZKPOIIFKJZNX-UHFFFAOYSA-N
XLogP1.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-but-3-en-2-ylazepan-2-one?
The IUPAC name of 3-but-3-en-2-ylazepan-2-one (CID 104679572) is 3-but-3-en-2-ylazepan-2-one.
What is the SMILES notation for 3-but-3-en-2-ylazepan-2-one?
The canonical SMILES for 3-but-3-en-2-ylazepan-2-one is C=CC(C)C1CCCCNC1=O.
What is the InChIKey of 3-but-3-en-2-ylazepan-2-one?
The InChIKey is NPZKPOIIFKJZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-3-8(2)9-6-4-5-7-11-10(9)12/h3,8-9H,1,4-7H2,2H3,(H,11,12).
What are the key properties of 3-but-3-en-2-ylazepan-2-one?
3-but-3-en-2-ylazepan-2-one has a molecular weight of 167.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-en-2-ylazepan-2-one is sourced from PubChem (CID 104679572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).