3-(3-methylbut-3-enyl)azepan-2-one

C11H19NO — CID 114477837

IUPAC3-(3-methylbut-3-enyl)azepan-2-one
SMILESC=C(C)CCC1CCCCNC1=O
InChIInChI=1S/C11H19NO/c1-9(2)6-7-10-5-3-4-8-12-11(10)13/h10H,1,3-8H2,2H3,(H,12,13)
InChIKeyWRWHRMXIDVBBOH-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.26
Rot. Bonds3

About 3-(3-methylbut-3-enyl)azepan-2-one

3-(3-methylbut-3-enyl)azepan-2-one (PubChem CID 114477837) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-(3-methylbut-3-enyl)azepan-2-one.

Molecular Properties

Compound Name3-(3-methylbut-3-enyl)azepan-2-one
PubChem CID114477837
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-(3-methylbut-3-enyl)azepan-2-one
SMILESC=C(C)CCC1CCCCNC1=O
InChIInChI=1S/C11H19NO/c1-9(2)6-7-10-5-3-4-8-12-11(10)13/h10H,1,3-8H2,2H3,(H,12,13)
InChIKeyWRWHRMXIDVBBOH-UHFFFAOYSA-N
XLogP2.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.26
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-(3-methylbut-3-enyl)azepan-2-one?
The IUPAC name of 3-(3-methylbut-3-enyl)azepan-2-one (CID 114477837) is 3-(3-methylbut-3-enyl)azepan-2-one.
What is the SMILES notation for 3-(3-methylbut-3-enyl)azepan-2-one?
The canonical SMILES for 3-(3-methylbut-3-enyl)azepan-2-one is C=C(C)CCC1CCCCNC1=O.
What is the InChIKey of 3-(3-methylbut-3-enyl)azepan-2-one?
The InChIKey is WRWHRMXIDVBBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-9(2)6-7-10-5-3-4-8-12-11(10)13/h10H,1,3-8H2,2H3,(H,12,13).
What are the key properties of 3-(3-methylbut-3-enyl)azepan-2-one?
3-(3-methylbut-3-enyl)azepan-2-one has a molecular weight of 181.28 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-3-enyl)azepan-2-one is sourced from PubChem (CID 114477837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).