Mrv0541 02241221432D          

 12 12  0  0  0  0            999 V2000
   11.5205   -9.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8061  -10.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8061  -11.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5205  -11.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350  -11.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350  -10.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5205   -9.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9495  -11.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6639  -11.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3784  -11.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0929  -11.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8074  -11.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  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>
CHEM004580

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC1CCOC(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-3-4-5-6-10-7-8-11-9(2)12-10/h9-10H,3-8H2,1-2H3

> <INCHI_KEY>
NZTUUEJEMACERX-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.22831203533683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-pentyl-1,3-dioxane

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.5784459629999996

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.025348112442241

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
49.35

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-pentyl-1,3-dioxane

> <JCHEM_VEBER_RULE>
1

> <NAME>
ACETALDEHYDE 1,3-OCTANEDIOL ACETAL

> <CAS>
202188-43-0

$$$$