4-but-3-enyl-1-(diethoxymethyl)azetidin-2-one

C12H21NO3 — CID 102300246

IUPAC4-but-3-enyl-1-(diethoxymethyl)azetidin-2-one
SMILESC=CCCC1CC(=O)N1C(OCC)OCC
InChIInChI=1S/C12H21NO3/c1-4-7-8-10-9-11(14)13(10)12(15-5-2)16-6-3/h4,10,12H,1,5-9H2,2-3H3
InChIKeyUNLVCSMJAHZYCP-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.91
Rot. Bonds8

About 4-but-3-enyl-1-(diethoxymethyl)azetidin-2-one

4-but-3-enyl-1-(diethoxymethyl)azetidin-2-one (PubChem CID 102300246) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-but-3-enyl-1-(diethoxymethyl)azetidin-2-one.

Molecular Properties

Compound Name4-but-3-enyl-1-(diethoxymethyl)azetidin-2-one
PubChem CID102300246
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-but-3-enyl-1-(diethoxymethyl)azetidin-2-one
SMILESC=CCCC1CC(=O)N1C(OCC)OCC
InChIInChI=1S/C12H21NO3/c1-4-7-8-10-9-11(14)13(10)12(15-5-2)16-6-3/h4,10,12H,1,5-9H2,2-3H3
InChIKeyUNLVCSMJAHZYCP-UHFFFAOYSA-N
XLogP1.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-But-3-enyl-1-(diethoxymethyl)pyrrolidin-2-one
CID 102300247

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-1-(diethoxymethyl)azetidin-2-one?
The IUPAC name of 4-but-3-enyl-1-(diethoxymethyl)azetidin-2-one (CID 102300246) is 4-but-3-enyl-1-(diethoxymethyl)azetidin-2-one.
What is the SMILES notation for 4-but-3-enyl-1-(diethoxymethyl)azetidin-2-one?
The canonical SMILES for 4-but-3-enyl-1-(diethoxymethyl)azetidin-2-one is C=CCCC1CC(=O)N1C(OCC)OCC.
What is the InChIKey of 4-but-3-enyl-1-(diethoxymethyl)azetidin-2-one?
The InChIKey is UNLVCSMJAHZYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-7-8-10-9-11(14)13(10)12(15-5-2)16-6-3/h4,10,12H,1,5-9H2,2-3H3.
What are the key properties of 4-but-3-enyl-1-(diethoxymethyl)azetidin-2-one?
4-but-3-enyl-1-(diethoxymethyl)azetidin-2-one has a molecular weight of 227.30 g/mol, XLogP of 1.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-1-(diethoxymethyl)azetidin-2-one is sourced from PubChem (CID 102300246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).