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

C12H19NO3 — CID 137415151

IUPAC1-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OC(C)N1CCCCCC1=O
InChIInChI=1S/C12H19NO3/c1-3-7-12(15)16-10(2)13-9-6-4-5-8-11(13)14/h3,7,10H,4-6,8-9H2,1-2H3/b7-3-
InChIKeyVQJDBCCNZAFNPH-CLTKARDFSA-N
MW225.29 g/mol
LogP1.85
Rot. Bonds3

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

1-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate (PubChem CID 137415151) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate.

Molecular Properties

Compound Name1-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate
PubChem CID137415151
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name1-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OC(C)N1CCCCCC1=O
InChIInChI=1S/C12H19NO3/c1-3-7-12(15)16-10(2)13-9-6-4-5-8-11(13)14/h3,7,10H,4-6,8-9H2,1-2H3/b7-3-
InChIKeyVQJDBCCNZAFNPH-CLTKARDFSA-N
XLogP1.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate?
The IUPAC name of 1-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate (CID 137415151) is 1-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate.
What is the SMILES notation for 1-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate?
The canonical SMILES for 1-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate is C/C=C\C(=O)OC(C)N1CCCCCC1=O.
What is the InChIKey of 1-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate?
The InChIKey is VQJDBCCNZAFNPH-CLTKARDFSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-7-12(15)16-10(2)13-9-6-4-5-8-11(13)14/h3,7,10H,4-6,8-9H2,1-2H3/b7-3-.
What are the key properties of 1-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate?
1-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate has a molecular weight of 225.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate is sourced from PubChem (CID 137415151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).