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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Chemistry

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Also known as: Icosan-9-yl (z)-docos-13-enoate

Molecular Formula

C₄₂H₈₂O₂

Molecular Weight

619.1 g/mol

InChI Key

VJVOFLWZDWLHNR-MRCUWXFGSA-N

1 2D Structure

Zinc Hyaluronate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

icosan-9-yl (Z)-docos-13-enoate

2.1.2 InChI

InChI=1S/C42H82O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-29-31-34-37-40-42(43)44-41(38-35-32-15-12-9-6-3)39-36-33-30-28-17-14-11-8-5-2/h20-21,41H,4-19,22-40H2,1-3H3/b21-20-

2.1.3 InChI Key

VJVOFLWZDWLHNR-MRCUWXFGSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC

2.1.5 Isomeric SMILES

CCCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Zinc Hyaluronate Complex

2.2.2 Depositor-Supplied Synonyms

1. Icosan-9-yl (z)-docos-13-enoate

2.3 Create Date

2009-01-19

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₈₂O₂
Molecular Weight	619.1 g/mol
XLogP3	19.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	38
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	26.3
Heavy Atom Count	44
Formal Charge	0
Complexity	568
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1