Mrv0541 05061309542D
11 10 0 0 0 0 999 V2000
-3.0789 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6368 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9224 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 -1.0164 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 4 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 3 1 0 0 0 0
10 5 1 0 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
11 9 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01363
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCOC(C)OCC
> <INCHI_IDENTIFIER>
InChI=1S/C9H20O2/c1-4-6-7-8-11-9(3)10-5-2/h9H,4-8H2,1-3H3
> <INCHI_KEY>
QMLYOIJQQWWNKE-UHFFFAOYSA-N
> <FORMULA>
C9H20O2
> <MOLECULAR_WEIGHT>
160.2539
> <EXACT_MASS>
160.146329884
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
20.236525594846007
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-ethoxy-1-(pentyloxy)ethane
> <ALOGPS_LOGP>
2.53
> <JCHEM_LOGP>
2.5424833869999994
> <ALOGPS_LOGS>
-2.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.012930119755883
> <JCHEM_POLAR_SURFACE_AREA>
18.46
> <JCHEM_REFRACTIVITY>
46.93100000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.06e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-ethoxy-1-(pentyloxy)ethane
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB01363
> <GENERIC_NAME>
1-(1-Ethoxyethoxy)-pentane
> <SYNONYMS>
1-(1-Ethoxyethoxy)pentane; 1-(1-ethoxyethoxy)pentane (acetaldehyde ethylamyl acetal); 4-Methyl-3,50dioxadecane; Acetaldehyde ethyl amyl acetal
$$$$