SID26757536

ID: ALA2143891

Cas Number: 126-86-3

PubChem CID: 31362

Product Number: T299078, Order Now?

Max Phase: Preclinical

Molecular Formula: C14H26O2

Molecular Weight: 226.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CC(C)(O)C#CC(C)(O)CC(C)C

Standard InChI:  InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3

Standard InChI Key:  LXOFYPKXCSULTL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2375    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  7  1  0
  3 11  1  0
  4  6  1  0
  4  8  1  0
  4 12  1  0
  5  6  3  0
  7  9  1  0
  8 10  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2143891

   2,4,7,9-Tetramethyl-5-decyne-4,7-diol

Molecule Features

Natural Product: Yes

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: 226.36

Molecular Weight (Monoisotopic): 226.1933

AlogP: 2.58

#Rotatable Bonds: 4

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.15

CX Basic pKa: ┄

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.72

Np Likeness Score: 0.34

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays