Mrv1572004251606012D          

 24 23  0  0  0  0            999 V2000
    0.1401    8.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  4  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20  2  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  4  0  0  0
 22 21  2  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009342

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCC=CCCCCCCCC(O)=NCC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20(2)23/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24)

> <INCHI_KEY>
UDZAXLGLNUMCRX-UHFFFAOYSA-N

> <FORMULA>
C21H41NO2

> <MOLECULAR_WEIGHT>
339.564

> <EXACT_MASS>
339.313729564

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
44.90093698026433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-hydroxypropyl)octadec-9-enimidic acid

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
6.746609042666667

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.28833772462185

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.500122318746059

> <JCHEM_PKA_STRONGEST_BASIC>
4.433784561470466

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
105.35389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-hydroxypropyl)octadec-9-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
9-Octadecenamide, N-(2-hydroxypropyl)-, (9Z)-

> <CAS>
111-05-7

> <SYNONYMS>
N-(2-hydroxypropyl)oleamide

$$$$