Mrv1652303262014182D          

 12 11  0  0  0  0            999 V2000
    1.7734   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.2059    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01801

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3

> <INCHI_KEY>
KJIOQYGWTQBHNH-UHFFFAOYSA-N

> <FORMULA>
C11H24O

> <MOLECULAR_WEIGHT>
172.3077

> <EXACT_MASS>
172.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
23.738835840634056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undecan-1-ol

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
3.9173026009999994

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
54.341899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undecanol

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01801

> <GENERIC_NAME>
Undecanol

> <SYNONYMS>
1-Hendecanol; 1-Undecanol; 1-Undecyl alcohol; 11-Undecanolactone; Alcohol c-11; Alcohol C11; Decyl carbinol; Dlcohol c-11 undecylic; Fatty alcohol(C11); Hendecanoic alcohol; Hendecanol; Hendecyl alcohol; N-hendecylenic alcohol; n-Undecan-1-ol; N-undecanol; N-undecyl alcohol; Neodol 1; Neoflex 11; Pri-n-undecyl alcohol; Tip-nip; UMQ; UNA; Undecan-1-ol; Undecanol-(1); undecyl Alcohol

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