Mrv0541 02241220452D          

 14 13  0  0  0  0            999 V2000
    7.4250   -8.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -8.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -8.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -8.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -8.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -8.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -8.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -7.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -7.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -6.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -6.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -5.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -6.1286    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
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004574

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCOC(C)OCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O2/c1-10(2)6-8-13-12(5)14-9-7-11(3)4/h10-12H,6-9H2,1-5H3

> <INCHI_KEY>
LXKCTPBHCJDSKC-UHFFFAOYSA-N

> <FORMULA>
C12H26O2

> <MOLECULAR_WEIGHT>
202.3336

> <EXACT_MASS>
202.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.994297605431413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.639043974666666

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.013964666522419

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
60.5522

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane

> <JCHEM_VEBER_RULE>
1

> <NAME>
ACETALDEHYDE DIISOAMYL ACETAL

> <CAS>
13002-09-0

$$$$