CAS 55398-23-7

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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

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 Formula	C₁₉H₃₆O₅
Molecular Weight	344.5 g/mol
XLogP3	6.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	16
Exact Mass	344.25627424 g/mol
Monoisotopic Mass	344.25627424 g/mol
Topological Polar Surface Area	54 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	308
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1