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COCONUT Compound

dibutyl phthalate

CNP0105770.0 · C16H22O4 · View on COCONUT ↗

2D Structure

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Identifiers

Namedibutyl phthalate
IUPAC Namedibutyl benzene-1,2-dicarboxylate
COCONUT IDCNP0105770.0
CAS84-74-2
InChIKeyDOIRQSBPFJWKBE-UHFFFAOYSA-N
InChIInChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
SMILESCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

Properties

Molecular FormulaC16H22O4
Molecular Weight278.35
Exact Mass278.15181
Log P (ALogP)3.60
TPSA52.60
H-Bond Donors / Acceptors0 / 4
Rotatable Bonds8
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.54
NP-likeness-0.24

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenolic acids (C6-C1)
NP ClassShikimic acids and derivatives
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassBenzoic acids and derivatives

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Tanacetum cinerariifolium as “Tanacetum cinerariifolium” in COCONUT
Saraca asoca as “Saraca asoca” in COCONUT

References (40)

  1. 10.1002/CBDV.201800531
  2. 10.1002/FFJ.1588
  3. 10.1007/BF00576204
  4. 10.1007/BF01104007
  5. 10.1007/S10600-007-0166-2
  6. 10.1007/S10600-009-9293-2
  7. 10.1007/S10600-010-9742-Y
  8. 10.1007/S10600-011-9793-8
  9. 10.1007/S10600-019-02670-2
  10. 10.1007/S11101-023-09858-Z
  11. 10.1007/s10600-012-0362-6
  12. 10.1016/0031-9422(73)80028-7
  13. 10.1016/0031-9422(92)80160-G
  14. 10.1016/J.BSE.2015.09.007
  15. 10.1016/J.CHROMA.2004.03.057
  16. 10.1016/J.JCHROMB.2004.06.048
  17. 10.1016/J.MICRES.2005.06.007
  18. 10.1016/S0040-4039(01)89914-7
  19. 10.1016/S0928-3420(99)80040-8
  20. 10.1016/j.micres.2005.06.007
  21. 10.1021/ACS.JAFC.8B03600
  22. 10.1021/JF60214A042
  23. 10.1021/JF801220B
  24. 10.1055/S-2008-1074841
  25. 10.1080/10412905.1989.9697780
  26. 10.1080/10412905.1989.9697802
  27. 10.1080/10412905.1991.9697935
  28. 10.1080/10412905.1992.9698080
  29. 10.1080/14786419.2015.1033624
  30. 10.1080/14786419.2018.1484457
  31. 10.1111/j.1472-765X.2009.02697.x
  32. 10.1155/2017/7436259
  33. 10.1186/2191-2858-2-2
  34. 10.1186/s13568-017-0351-z
  35. 10.1271/BBB.57.1350
  36. 10.1271/BBB1961.51.1449
  37. 10.1515/ZNC-2001-1-203
  38. 10.3390/MOLECULES24112053
  39. 10.3724/SP.J.1238.2012.00106
  40. 10.4268/CJCMM20141227

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.