Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102070011
Common Name(+)-Iridodial
Systematic Name-
Synonyms-
Exact Mass
168.1150 (neutral)    Calculate m/z:
FormulaC10H16O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID442426
KEGG IDC09785
CHEBI ID5964
InChIKeyHMCYXRFNNOPPPR-AXTSPUMRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3/t7-,8-,9+,10+/m0/s1
Click to highlight InChI
SMILES
[C@]1([H])(CC[C@H](C)[C@@]1([H])C=O)[C@@H](C)C=O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings1Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
181.50Topological Polar
Surface Area
34.14Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP1.68Molar
Refractivity
46.67