3-(hex-1-enyl)-5-methylfuran-2(5H)-one

ID: ALA4589228

Chembl Id: CHEMBL4589228

PubChem CID: 67201435

Max Phase: Preclinical

Molecular Formula: C11H16O2

Molecular Weight: 180.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC/C=C\C1=CC(C)OC1=O

Standard InChI:  InChI=1S/C11H16O2/c1-3-4-5-6-7-10-8-9(2)13-11(10)12/h6-9H,3-5H2,1-2H3/b7-6-

Standard InChI Key:  OVEBWDPQALSVNI-SREVYHEPSA-N

Alternative Forms

1. Parent:

   

   ALA4589228

   4-[(Z)-hex-1-enyl]-2-methyl-2H-furan-5-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 180.25

Molecular Weight (Monoisotopic): 180.1150

AlogP: 2.60

#Rotatable Bonds: 4

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.68

CX Basic pKa:

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.49

Np Likeness Score: 3.15

References

1. Husain A, Khan SA, Iram F, Iqbal MA, Asif M..  (2019)  Insights into the chemistry and therapeutic potential of furanones: A versatile pharmacophore.,  171  [PMID:30909021] [10.1016/j.ejmech.2019.03.021]

Source

Source(1):

• Scientific Literature