2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate

C12H19NO3 — CID 145314573

IUPAC2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCCN1CCCCCC1=O
InChIInChI=1S/C12H19NO3/c1-2-6-12(15)16-10-9-13-8-5-3-4-7-11(13)14/h2,6H,3-5,7-10H2,1H3/b6-2-
InChIKeyOQUAJGYLIPCTBI-KXFIGUGUSA-N
MW225.29 g/mol
LogP1.51
Rot. Bonds4

About 2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate

2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate (PubChem CID 145314573) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate.

Molecular Properties

Compound Name2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate
PubChem CID145314573
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCCN1CCCCCC1=O
InChIInChI=1S/C12H19NO3/c1-2-6-12(15)16-10-9-13-8-5-3-4-7-11(13)14/h2,6H,3-5,7-10H2,1H3/b6-2-
InChIKeyOQUAJGYLIPCTBI-KXFIGUGUSA-N
XLogP1.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate?
The IUPAC name of 2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate (CID 145314573) is 2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate.
What is the SMILES notation for 2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate?
The canonical SMILES for 2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate is C/C=C\C(=O)OCCN1CCCCCC1=O.
What is the InChIKey of 2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate?
The InChIKey is OQUAJGYLIPCTBI-KXFIGUGUSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-6-12(15)16-10-9-13-8-5-3-4-7-11(13)14/h2,6H,3-5,7-10H2,1H3/b6-2-.
What are the key properties of 2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate?
2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate has a molecular weight of 225.29 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate is sourced from PubChem (CID 145314573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).