CAS 413624-71-2

1 2D Structure

CAS 413624-71-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2,14,14-tetramethyl-8-oxopentadecanedioic acid

2.1.2 InChI

InChI=1S/C19H34O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h5-14H2,1-4H3,(H,21,22)(H,23,24)

2.1.3 InChI Key

NHVXRVOYVVPVDU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(CCCCCC(=O)CCCCCC(C)(C)C(=O)O)C(=O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 4meopda

2.2.2 Depositor-Supplied Synonyms

1. 413624-71-2

2. Schembl186492

3. Chembl365296

4. Zinc28461516

5. Db-089629

6. Hy-136584

7. Cs-0131890

8. F70673

9. 8-oxo-2,2,14,14-tetramethylpentadecanedioic Acid

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₃₄O₅
Molecular Weight	342.5 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	14
Exact Mass	342.24062418 g/mol
Monoisotopic Mass	342.24062418 g/mol
Topological Polar Surface Area	91.7 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	386
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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