Mrv1572004221604282D          

 11 10  0  0  0  0            999 V2000
    0.6336    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  3  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012923

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CC)C(O)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-4-7-8-9(5-2)10(11)6-3/h3,9-11H,4-5,7-8H2,1-2H3

> <INCHI_KEY>
CUUQUEAUUPYEKK-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.260346043168003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethyloct-1-yn-3-ol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.7918508833333333

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.910343447808913

> <JCHEM_PKA_STRONGEST_BASIC>
-2.400615775928382

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.6599

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-octyn-3-ol, 4-ethyl-

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Octyn-3-ol, 4-ethyl-

> <CAS>
5877-42-9

> <SYNONYMS>
4-ethyloct-1-yn-3-ol; 4-Ethyloct-1-yn-3-ol

$$$$