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Chemistry

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Also known as: 31661-27-5, Einecs 250-755-7, Schembl11979364, Dtxsid20185560, Tris(octacosanoic acid)1,2,3-propanetriyl ester

Molecular Formula

C₈₇H₁₇₀O₆

Molecular Weight

1312.3 g/mol

InChI Key

CWJVVYLURLZFDN-UHFFFAOYSA-N

1 2D Structure

Propane-1,2,3-Triyl Trioctacosanoate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3-di(octacosanoyloxy)propyl octacosanoate

2.1.2 InChI

InChI=1S/C87H170O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70-73-76-79-85(88)91-82-84(93-87(90)81-78-75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)83-92-86(89)80-77-74-71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h84H,4-83H2,1-3H3

2.1.3 InChI Key

CWJVVYLURLZFDN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 31661-27-5

2. Einecs 250-755-7

3. Schembl11979364

4. Dtxsid20185560

5. Tris(octacosanoic Acid)1,2,3-propanetriyl Ester

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₈₇H₁₇₀O₆
Molecular Weight	1312.3 g/mol
XLogP3	41.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	86
Exact Mass	1311.29974314 g/mol
Monoisotopic Mass	1311.29974314 g/mol
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	93
Formal Charge	0
Complexity	1340
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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Propane-1,2,3-Triyl Trioctacosanoate

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