4-pent-4-enoylazepan-2-one

C11H17NO2 — CID 67914890

IUPAC4-pent-4-enoylazepan-2-one
SMILESC=CCCC(=O)C1CCCNC(=O)C1
InChIInChI=1S/C11H17NO2/c1-2-3-6-10(13)9-5-4-7-12-11(14)8-9/h2,9H,1,3-8H2,(H,12,14)
InChIKeyLMDXUTXJKDFELG-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.44
Rot. Bonds4

About 4-pent-4-enoylazepan-2-one

4-pent-4-enoylazepan-2-one (PubChem CID 67914890) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 4-pent-4-enoylazepan-2-one.

Molecular Properties

Compound Name4-pent-4-enoylazepan-2-one
PubChem CID67914890
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name4-pent-4-enoylazepan-2-one
SMILESC=CCCC(=O)C1CCCNC(=O)C1
InChIInChI=1S/C11H17NO2/c1-2-3-6-10(13)9-5-4-7-12-11(14)8-9/h2,9H,1,3-8H2,(H,12,14)
InChIKeyLMDXUTXJKDFELG-UHFFFAOYSA-N
XLogP1.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.44
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 4-pent-4-enoylazepan-2-one?
The IUPAC name of 4-pent-4-enoylazepan-2-one (CID 67914890) is 4-pent-4-enoylazepan-2-one.
What is the SMILES notation for 4-pent-4-enoylazepan-2-one?
The canonical SMILES for 4-pent-4-enoylazepan-2-one is C=CCCC(=O)C1CCCNC(=O)C1.
What is the InChIKey of 4-pent-4-enoylazepan-2-one?
The InChIKey is LMDXUTXJKDFELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-3-6-10(13)9-5-4-7-12-11(14)8-9/h2,9H,1,3-8H2,(H,12,14).
What are the key properties of 4-pent-4-enoylazepan-2-one?
4-pent-4-enoylazepan-2-one has a molecular weight of 195.26 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-4-enoylazepan-2-one is sourced from PubChem (CID 67914890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).