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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

CAS 55398-23-7
1 2D Structure

CAS 55398-23-7

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

BUILDING BLOCK

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