Mrv0541 04261312322D          

 16 15  0  0  0  0            999 V2000
   -5.5688    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483    0.5893    0.0000 O   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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3  13  14  15
M  SBL   1  2  12  15
M  SMT   1 n~9
M  SAP   1  1  13
M  SAP   1  1  15
M  SCL   1 CXN
M  SDS EXP  1   1
M  END
> <DATABASE_ID>
CHEM012412

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3

> <INCHI_KEY>
SFNALCNOMXIBKG-UHFFFAOYSA-N

> <FORMULA>
C14H30O2

> <MOLECULAR_WEIGHT>
230.3868

> <EXACT_MASS>
230.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.242640621015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dodecyloxy)ethan-1-ol

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.314895757666667

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121320154128156

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7457345645843434

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
69.9864

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
laureth 4

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethanol, 2-(dodecyloxy)-

> <CAS>
4536-30-5

> <SYNONYMS>
2-(dodecyloxy)ethan-1-ol; 2-(Dodecyloxy)ethanol; Dodecan-1-ol, ethoxylated; Dodecyl alcohol, Ethoxylated

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