6-[(E)-but-2-enyl]-1,4-oxazepan-5-one

C9H15NO2 — CID 67770472

IUPAC6-[(E)-but-2-enyl]-1,4-oxazepan-5-one
SMILESC/C=C/CC1COCCNC1=O
InChIInChI=1S/C9H15NO2/c1-2-3-4-8-7-12-6-5-10-9(8)11/h2-3,8H,4-7H2,1H3,(H,10,11)/b3-2+
InChIKeyBIJFODPOZYVKOA-NSCUHMNNSA-N
MW169.22 g/mol
LogP0.72
Rot. Bonds2

About 6-[(E)-but-2-enyl]-1,4-oxazepan-5-one

6-[(E)-but-2-enyl]-1,4-oxazepan-5-one (PubChem CID 67770472) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 6-[(E)-but-2-enyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name6-[(E)-but-2-enyl]-1,4-oxazepan-5-one
PubChem CID67770472
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name6-[(E)-but-2-enyl]-1,4-oxazepan-5-one
SMILESC/C=C/CC1COCCNC1=O
InChIInChI=1S/C9H15NO2/c1-2-3-4-8-7-12-6-5-10-9(8)11/h2-3,8H,4-7H2,1H3,(H,10,11)/b3-2+
InChIKeyBIJFODPOZYVKOA-NSCUHMNNSA-N
XLogP0.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.72
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 6-[(E)-but-2-enyl]-1,4-oxazepan-5-one?
The IUPAC name of 6-[(E)-but-2-enyl]-1,4-oxazepan-5-one (CID 67770472) is 6-[(E)-but-2-enyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 6-[(E)-but-2-enyl]-1,4-oxazepan-5-one?
The canonical SMILES for 6-[(E)-but-2-enyl]-1,4-oxazepan-5-one is C/C=C/CC1COCCNC1=O.
What is the InChIKey of 6-[(E)-but-2-enyl]-1,4-oxazepan-5-one?
The InChIKey is BIJFODPOZYVKOA-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-3-4-8-7-12-6-5-10-9(8)11/h2-3,8H,4-7H2,1H3,(H,10,11)/b3-2+.
What are the key properties of 6-[(E)-but-2-enyl]-1,4-oxazepan-5-one?
6-[(E)-but-2-enyl]-1,4-oxazepan-5-one has a molecular weight of 169.22 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-enyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 67770472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).