Mrv0541 02241219262D          

 12 12  0  0  0  0            999 V2000
    1.4021    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.9622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614    0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809   -0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    0.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006804

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C=O)C1CCC(C)(O1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3

> <INCHI_KEY>
YPZQHCLBLRWNMJ-UHFFFAOYSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.932436055532975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-ethenyl-5-methyloxolan-2-yl)propanal

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.7610736039999995

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.963629780711813

> <JCHEM_PKA_STRONGEST_BASIC>
-4.217793201729882

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
48.12790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lilac aldehyde

> <JCHEM_VEBER_RULE>
1

> <NAME>
(+/-)-2-(5-METHYL-5-VINYLTETRAHYDROFURAN-2-YL)PROPIONALDEHYDE

> <CAS>
67920-63-2

> <SYNONYMS>
Fliederaldehyde

$$$$