[1-acetyloxy-4-(diethylamino)but-2-enyl] acetate

C12H21NO4 — CID 131864519

IUPAC[1-acetyloxy-4-(diethylamino)but-2-enyl] acetate
SMILESCCN(CC)CC=CC(OC(C)=O)OC(C)=O
InChIInChI=1S/C12H21NO4/c1-5-13(6-2)9-7-8-12(16-10(3)14)17-11(4)15/h7-8,12H,5-6,9H2,1-4H3
InChIKeyZTVWSYBVZMBPBE-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.34
Rot. Bonds7

About [1-acetyloxy-4-(diethylamino)but-2-enyl] acetate

[1-acetyloxy-4-(diethylamino)but-2-enyl] acetate (PubChem CID 131864519) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is [1-acetyloxy-4-(diethylamino)but-2-enyl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-4-(diethylamino)but-2-enyl] acetate
PubChem CID131864519
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name[1-acetyloxy-4-(diethylamino)but-2-enyl] acetate
SMILESCCN(CC)CC=CC(OC(C)=O)OC(C)=O
InChIInChI=1S/C12H21NO4/c1-5-13(6-2)9-7-8-12(16-10(3)14)17-11(4)15/h7-8,12H,5-6,9H2,1-4H3
InChIKeyZTVWSYBVZMBPBE-UHFFFAOYSA-N
XLogP1.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-acetyloxy-4-(diethylamino)but-2-enyl] acetate 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 [1-acetyloxy-4-(diethylamino)but-2-enyl] acetate?
The IUPAC name of [1-acetyloxy-4-(diethylamino)but-2-enyl] acetate (CID 131864519) is [1-acetyloxy-4-(diethylamino)but-2-enyl] acetate.
What is the SMILES notation for [1-acetyloxy-4-(diethylamino)but-2-enyl] acetate?
The canonical SMILES for [1-acetyloxy-4-(diethylamino)but-2-enyl] acetate is CCN(CC)CC=CC(OC(C)=O)OC(C)=O.
What is the InChIKey of [1-acetyloxy-4-(diethylamino)but-2-enyl] acetate?
The InChIKey is ZTVWSYBVZMBPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-13(6-2)9-7-8-12(16-10(3)14)17-11(4)15/h7-8,12H,5-6,9H2,1-4H3.
What are the key properties of [1-acetyloxy-4-(diethylamino)but-2-enyl] acetate?
[1-acetyloxy-4-(diethylamino)but-2-enyl] acetate has a molecular weight of 243.30 g/mol, XLogP of 1.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-4-(diethylamino)but-2-enyl] acetate is sourced from PubChem (CID 131864519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).