4-but-3-enyl-1,4-oxazepan-5-one

C9H15NO2 — CID 176916644

IUPAC4-but-3-enyl-1,4-oxazepan-5-one
SMILESC=CCCN1CCOCCC1=O
InChIInChI=1S/C9H15NO2/c1-2-3-5-10-6-8-12-7-4-9(10)11/h2H,1,3-8H2
InChIKeyZJJRNTKSBVMJPP-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.81
Rot. Bonds3

About 4-but-3-enyl-1,4-oxazepan-5-one

4-but-3-enyl-1,4-oxazepan-5-one (PubChem CID 176916644) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 4-but-3-enyl-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-but-3-enyl-1,4-oxazepan-5-one
PubChem CID176916644
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name4-but-3-enyl-1,4-oxazepan-5-one
SMILESC=CCCN1CCOCCC1=O
InChIInChI=1S/C9H15NO2/c1-2-3-5-10-6-8-12-7-4-9(10)11/h2H,1,3-8H2
InChIKeyZJJRNTKSBVMJPP-UHFFFAOYSA-N
XLogP0.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
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 4-but-3-enyl-1,4-oxazepan-5-one?
The IUPAC name of 4-but-3-enyl-1,4-oxazepan-5-one (CID 176916644) is 4-but-3-enyl-1,4-oxazepan-5-one.
What is the SMILES notation for 4-but-3-enyl-1,4-oxazepan-5-one?
The canonical SMILES for 4-but-3-enyl-1,4-oxazepan-5-one is C=CCCN1CCOCCC1=O.
What is the InChIKey of 4-but-3-enyl-1,4-oxazepan-5-one?
The InChIKey is ZJJRNTKSBVMJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-3-5-10-6-8-12-7-4-9(10)11/h2H,1,3-8H2.
What are the key properties of 4-but-3-enyl-1,4-oxazepan-5-one?
4-but-3-enyl-1,4-oxazepan-5-one has a molecular weight of 169.22 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-1,4-oxazepan-5-one is sourced from PubChem (CID 176916644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).