2-(Tetradecyl)tetrahydrofuran

ID: ALA2269824

PubChem CID: 10683364

Max Phase: Preclinical

Molecular Formula: C18H36O

Molecular Weight: 268.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCC1CCCO1

Standard InChI:  InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17-19-18/h18H,2-17H2,1H3

Standard InChI Key:  KQKGTCUKCPVIJW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   13.9969  -13.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3306  -14.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6643  -13.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9160  -12.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7410  -12.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3306  -15.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6183  -15.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019  -15.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1855  -15.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4691  -15.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7568  -15.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0403  -15.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3281  -15.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6158  -15.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993  -15.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1870  -15.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706  -15.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541  -15.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419  -15.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  2  6  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269824

   2-(TETRADECYL)TETRAHYDROFURAN

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: 268.48

Molecular Weight (Monoisotopic): 268.2766

AlogP: 6.26

#Rotatable Bonds: 13

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.80

CX LogD: 6.80

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.36

Np Likeness Score: 0.26

References

1. Rodriguez-Saona C, Maynard DF, Phillips S, Trumble JT..  (2000)  Avocadofurans and their tetrahydrofuran analogues: comparison of growth inhibitory and insecticidal activity.,  48  (8): [PMID:10956163] [10.1021/jf9910638]

Source

Source(1):

• Scientific Literature