Mrv0541 05061306322D          

 36 35  0  0  0  0            999 V2000
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   30.8111    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.3822    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5230    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D4840

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C32H62O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32(34)36-30(3)29-35-31(33)27-25-23-21-19-17-15-13-11-9-7-5-2/h30H,4-29H2,1-3H3

> <INCHI_KEY>
CCXUFFTYEJRDBY-UHFFFAOYSA-N

> <FORMULA>
C32H62O4

> <MOLECULAR_WEIGHT>
510.8323

> <EXACT_MASS>
510.464810472

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
68.22533123011216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(tetradecanoyloxy)propan-2-yl pentadecanoate

> <ALOGPS_LOGP>
10.08

> <JCHEM_LOGP>
11.716297753666666

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.741181656119988

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
152.3522

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(tetradecanoyloxy)propan-2-yl pentadecanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4840

> <NAME>
Propylene glycol mono- and diesters of fats and fatty acids

> <CAS>
107-98-2

> <SYNONYMS>
1,2-Propylene glycol, fatty acid esters; Fatty acids, propylene glycol mono- and diesters; Propane-1,2-diol, fatty acid esters; Propylene glycol mono- and diesters OF fats and fatty acids; Propylene glycol, fatty acid esters; Propylene glycol, fatty acid mono- and diesters

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

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