2,5-Dimethoxy-3-pentylcyclohexa-2,5-diene-1,4-dione

ID: ALA2228914

PubChem CID: 46189192

Max Phase: Preclinical

Molecular Formula: C13H18O4

Molecular Weight: 238.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC1=C(OC)C(=O)C=C(OC)C1=O

Standard InChI:  InChI=1S/C13H18O4/c1-4-5-6-7-9-12(15)11(16-2)8-10(14)13(9)17-3/h8H,4-7H2,1-3H3

Standard InChI Key:  YJEYKGYXRULVGP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.3319   -1.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319   -2.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -2.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -1.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -4.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513   -1.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579   -1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248   -3.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165   -2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496   -3.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484   -4.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -4.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543   -5.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8614   -5.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  3  8  2  0
  5  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2228914

   2,5-Dimethoxy-3-pentylcyclohexa-2,5-diene-1,4-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 238.28

Molecular Weight (Monoisotopic): 238.1205

AlogP: 2.15

#Rotatable Bonds: 6

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.39

CX LogD: 2.39

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.53

Np Likeness Score: 2.18

References

1. Mizuno CS, Rimando AM, Duke SO..  (2010)  Phytotoxic activity of quinones and resorcinolic lipid derivatives.,  58  (7): [PMID:20232851] [10.1021/jf100108c]

Source

Source(1):

• Scientific Literature