Mrv0541 02241205432D          

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    9.0454    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D1548

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(=O)O[Al](OC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/3C18H34O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;;+3/p-3/b3*10-9+;

> <INCHI_KEY>
IKCOOALACZVGLI-IRIXQLDCSA-K

> <FORMULA>
C54H99AlO6

> <MOLECULAR_WEIGHT>
871.3418

> <EXACT_MASS>
870.725704341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
115.49352588133618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis[(9E)-octadec-9-enoyloxy]alumanyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
10.92

> <JCHEM_LOGP>
19.017400000000002

> <ALOGPS_LOGS>
-8.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.115493459708646

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
259.4238

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.54e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminum oleate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1548

> <NAME>
Aluminum oleate

> <CAS>
688-37-9

> <SYNONYMS>
9-Octadecenoic acid (Z)-, aluminum salt; 9-Octadecenoic acid, (Z)-, aluminum salt (3:1); Aluminium trioleate; Aluminum oleic acid; Aluminum trioleate; Oleic acid, aluminum salt

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Food Toxin; Industrial/Workplace Toxin; Synthetic Compound

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