(4-acetyl-2-butyl-5-oxo-2H-furan-3-yl) acetate

C12H16O5 — CID 163612239

IUPAC(4-acetyl-2-butyl-5-oxo-2H-furan-3-yl) acetate
SMILESCCCCC1OC(=O)C(C(C)=O)=C1OC(C)=O
InChIInChI=1S/C12H16O5/c1-4-5-6-9-11(16-8(3)14)10(7(2)13)12(15)17-9/h9H,4-6H2,1-3H3
InChIKeyHGXUVEGZECUBNX-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.51
Rot. Bonds5

About (4-acetyl-2-butyl-5-oxo-2H-furan-3-yl) acetate

(4-acetyl-2-butyl-5-oxo-2H-furan-3-yl) acetate (PubChem CID 163612239) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (4-acetyl-2-butyl-5-oxo-2H-furan-3-yl) acetate.

Molecular Properties

Compound Name(4-acetyl-2-butyl-5-oxo-2H-furan-3-yl) acetate
PubChem CID163612239
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(4-acetyl-2-butyl-5-oxo-2H-furan-3-yl) acetate
SMILESCCCCC1OC(=O)C(C(C)=O)=C1OC(C)=O
InChIInChI=1S/C12H16O5/c1-4-5-6-9-11(16-8(3)14)10(7(2)13)12(15)17-9/h9H,4-6H2,1-3H3
InChIKeyHGXUVEGZECUBNX-UHFFFAOYSA-N
XLogP1.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4-acetyl-2-butyl-5-oxo-2H-furan-3-yl) acetate with MolForge

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

Launch Full Analysis

Related Compounds

Annularin H
CID 11423970
(2R)-3-methoxy-2-(2-oxobutyl)-2H-furan-5-one
CID 102055875
3-methoxy-2-(2-oxobutyl)-2H-uran-5-one
CID 101474327
Pesthetoxin
CID 54708431
4-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]-4-oxobutanoic acid
CID 101289813
(2S)-3-hydroxy-2-methyl-4-propanoyl-2H-furan-5-one
CID 101619141
3-Carbethoxy-4-ethoxy-3-hepten-2-one
CID 129806250
(3As,6as)-2,5-dimethyl-3a,6a-dihydro-furo[3,2-b]furan-3,6-dicarboxylic acid diethyl ester
CID 129828077
(2R)-3-hydroxy-4-(4-hydroxybutanoyl)-2-methyl-2H-furan-5-one
CID 134860889
Methyl 5,6-diethyl-2-methyl-4-oxopyran-3-carboxylate
CID 164686035
(2R)-4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one
CID 163034046
4-acetyl-2-hexyl-3-hydroxy-2H-uran-5-one
CID 169491671

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2-butyl-5-oxo-2H-furan-3-yl) acetate?
The IUPAC name of (4-acetyl-2-butyl-5-oxo-2H-furan-3-yl) acetate (CID 163612239) is (4-acetyl-2-butyl-5-oxo-2H-furan-3-yl) acetate.
What is the SMILES notation for (4-acetyl-2-butyl-5-oxo-2H-furan-3-yl) acetate?
The canonical SMILES for (4-acetyl-2-butyl-5-oxo-2H-furan-3-yl) acetate is CCCCC1OC(=O)C(C(C)=O)=C1OC(C)=O.
What is the InChIKey of (4-acetyl-2-butyl-5-oxo-2H-furan-3-yl) acetate?
The InChIKey is HGXUVEGZECUBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-4-5-6-9-11(16-8(3)14)10(7(2)13)12(15)17-9/h9H,4-6H2,1-3H3.
What are the key properties of (4-acetyl-2-butyl-5-oxo-2H-furan-3-yl) acetate?
(4-acetyl-2-butyl-5-oxo-2H-furan-3-yl) acetate has a molecular weight of 240.25 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-2-butyl-5-oxo-2H-furan-3-yl) acetate is sourced from PubChem (CID 163612239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).