[(E)-(5-oxoazepan-4-ylidene)methyl] 2,2-dimethylpropanoate

C12H19NO3 — CID 174640545

IUPAC[(E)-(5-oxoazepan-4-ylidene)methyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O/C=C1\CCNCCC1=O
InChIInChI=1S/C12H19NO3/c1-12(2,3)11(15)16-8-9-4-6-13-7-5-10(9)14/h8,13H,4-7H2,1-3H3/b9-8+
InChIKeyIWKBEULVWOBPCQ-CMDGGOBGSA-N
MW225.29 g/mol
LogP1.41
Rot. Bonds1

About [(E)-(5-oxoazepan-4-ylidene)methyl] 2,2-dimethylpropanoate

[(E)-(5-oxoazepan-4-ylidene)methyl] 2,2-dimethylpropanoate (PubChem CID 174640545) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is [(E)-(5-oxoazepan-4-ylidene)methyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-(5-oxoazepan-4-ylidene)methyl] 2,2-dimethylpropanoate
PubChem CID174640545
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name[(E)-(5-oxoazepan-4-ylidene)methyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O/C=C1\CCNCCC1=O
InChIInChI=1S/C12H19NO3/c1-12(2,3)11(15)16-8-9-4-6-13-7-5-10(9)14/h8,13H,4-7H2,1-3H3/b9-8+
InChIKeyIWKBEULVWOBPCQ-CMDGGOBGSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(5-oxoazepan-4-ylidene)methyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-(5-oxoazepan-4-ylidene)methyl] 2,2-dimethylpropanoate (CID 174640545) is [(E)-(5-oxoazepan-4-ylidene)methyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-(5-oxoazepan-4-ylidene)methyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-(5-oxoazepan-4-ylidene)methyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O/C=C1\CCNCCC1=O.
What is the InChIKey of [(E)-(5-oxoazepan-4-ylidene)methyl] 2,2-dimethylpropanoate?
The InChIKey is IWKBEULVWOBPCQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)11(15)16-8-9-4-6-13-7-5-10(9)14/h8,13H,4-7H2,1-3H3/b9-8+.
What are the key properties of [(E)-(5-oxoazepan-4-ylidene)methyl] 2,2-dimethylpropanoate?
[(E)-(5-oxoazepan-4-ylidene)methyl] 2,2-dimethylpropanoate has a molecular weight of 225.29 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-oxoazepan-4-ylidene)methyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174640545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).