Valence Labs

1 2D Structure

CAS 738606-43-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate

2.1.2 InChI

InChI=1S/C23H42O5/c1-7-27-20(25)22(3,4)17-13-9-11-15-19(24)16-12-10-14-18-23(5,6)21(26)28-8-2/h7-18H2,1-6H3

2.1.3 InChI Key

LDURYVDWYUCWGK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(C)(C)CCCCCC(=O)CCCCCC(C)(C)C(=O)OCC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 738606-43-4

2. Diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate

3. Pentadecanedioic Acid, 2,2,14,14-tetramethyl-8-oxo-, Diethyl Ester

4. Schembl187113

5. Amy31887

6. Cs-m3560

7. Cs-13322

8. Db-091383

9. Diethyl2,2,14,14-tetramethyl-8-oxopentadecanedioate

10. 1,15-diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate

11. 2,2,14,14-tetramethyl-8-oxo-pentadecanedioic Acid Diethyl Ester

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₄₂O₅
Molecular Weight	398.6 g/mol
XLogP3	5.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	18
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	69.7
Heavy Atom Count	28
Formal Charge	0
Complexity	437
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