Structure Database (LMSD)

Common Name
2E-Phytenoic acid
Systematic Name
3,7R,11R,15-tetramethyl-2E-hexadecenoic acid
Synonyms
  • 3,7,11,15-tetramethyl-2-Hexadecenoic acid
  • Delta2-Phytenic acid
  • Phytenic acid
  • Phytenoic acid
LM ID
LMPR0104010023
Status
Active
Exact Mass
Calculate m/z
310.28718
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
WDWBNNBRPVEEOD-PFXVRADUSA-N
InChi (Click to copy)
InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h15-18H,6-14H2,1-5H3,(H,21,22)/b19-15+/t17-,18-/m1/s1
SMILES (Click to copy)
C(/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(=O)O

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 366.86
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.46
Molar Refractivity 96.11

Admin

Created at
-
Updated at
-