Mrv0541 05061306032D
10 9 0 0 0 0 999 V2000
-3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5263 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8118 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0974 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0974 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3829 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 8 2 0 0 0 0
10 7 1 0 0 0 0
10 8 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01636
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCOC(=O)CC
> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3
> <INCHI_KEY>
TWSRVQVEYJNFKQ-UHFFFAOYSA-N
> <FORMULA>
C8H16O2
> <MOLECULAR_WEIGHT>
144.2114
> <EXACT_MASS>
144.115029756
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
17.507976596184257
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
pentyl propanoate
> <ALOGPS_LOGP>
2.93
> <JCHEM_LOGP>
2.391551868333333
> <ALOGPS_LOGS>
-2.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.029676526767397
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
40.514300000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.00e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
amyl propionate
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB01636
> <GENERIC_NAME>
Amyl propanoate
> <SYNONYMS>
Amyl propionate; N-Amyl n-propionate; n-Pentyl propanoate; n-Pentyl propionate; Pentyl propanate; Pentyl propanoate; Pentyl propionate; Propanoic acid, pentyl ester; Propionic acid, pentyl ester
$$$$