Mrv0541 02241221342D          

 15 14  0  0  0  0            999 V2000
   -2.9686    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051    0.2946    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004579

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCOC(C)OCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H28O2/c1-5-6-7-8-10-14-13(4)15-11-9-12(2)3/h12-13H,5-11H2,1-4H3

> <INCHI_KEY>
PUXHYFFHRDAFHP-UHFFFAOYSA-N

> <FORMULA>
C13H28O2

> <MOLECULAR_WEIGHT>
216.3602

> <EXACT_MASS>
216.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.40081749039634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[1-(hexyloxy)ethoxy]-3-methylbutane

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.241162208333333

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.013929796544187

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
65.20559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[1-(hexyloxy)ethoxy]-3-methylbutane

> <JCHEM_VEBER_RULE>
1

> <NAME>
ACETALDEHYDE HEXYL ISOAMYL ACETAL

> <CAS>
233665-90-2

$$$$