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2D Structure
Also known as: 55398-23-7, 1,2,4-trioxolane-2-octanoic acid, 5-octyl-, methyl ester, Methyl 8-(5-octyl-1,2,4-trioxolan-3-yl)octanoate, Schembl13855714, Dtxsid70970741, Methyl 8-(5-octyl-1,2,4-trioxolan-3-yl)octanoate #
Molecular Formula
C19H36O5
Molecular Weight
344.5  g/mol
InChI Key
ZWLPKVFUKKKNGN-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 8-(5-octyl-1,2,4-trioxolan-3-yl)octanoate
2.1.2 InChI
InChI=1S/C19H36O5/c1-3-4-5-6-9-12-15-18-22-19(24-23-18)16-13-10-7-8-11-14-17(20)21-2/h18-19H,3-16H2,1-2H3
2.1.3 InChI Key
ZWLPKVFUKKKNGN-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCCCCCCC1OC(OO1)CCCCCCCC(=O)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 55398-23-7

2. 1,2,4-trioxolane-2-octanoic Acid, 5-octyl-, Methyl Ester

3. Methyl 8-(5-octyl-1,2,4-trioxolan-3-yl)octanoate

4. Schembl13855714

5. Dtxsid70970741

6. Methyl 8-(5-octyl-1,2,4-trioxolan-3-yl)octanoate #

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 344.5 g/mol
Molecular Formula C19H36O5
XLogP36.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count16
Exact Mass344.25627424 g/mol
Monoisotopic Mass344.25627424 g/mol
Topological Polar Surface Area54 Ų
Heavy Atom Count24
Formal Charge0
Complexity308
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1