Mrv1652304272018482D
20 19 0 0 0 0 999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4290 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0165 2.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8415 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4290 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
4 11 1 0 0 0 0
5 12 1 0 0 0 0
6 12 1 0 0 0 0
7 16 1 0 0 0 0
8 16 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005717
> <DATABASE_NAME>
CDB
> <SMILES>
CC(C)C(OC(=O)C(C)C)C(C)(C)COC(=O)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3
> <INCHI_KEY>
OMVSWZDEEGIJJI-UHFFFAOYSA-N
> <FORMULA>
C16H30O4
> <MOLECULAR_WEIGHT>
286.407
> <EXACT_MASS>
286.214409448
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
50
> <JCHEM_AVERAGE_POLARIZABILITY>
32.822057459009535
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2,2,4-trimethyl-1-[(2-methylpropanoyl)oxy]pentan-3-yl 2-methylpropanoate
> <ALOGPS_LOGP>
3.92
> <JCHEM_LOGP>
4.496321118000001
> <ALOGPS_LOGS>
-4.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.770491926998498
> <JCHEM_POLAR_SURFACE_AREA>
52.6
> <JCHEM_REFRACTIVITY>
78.29849999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.25e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,2,4-trimethyl-1-[(2-methylpropanoyl)oxy]pentan-3-yl 2-methylpropanoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB005717
> <GENERIC_NAME>
2,2,4-Trimethylpenta-1,3-diol di-isobutyrate
$$$$