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2D Structure
Also known as: 738606-43-4, Diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate, Pentadecanedioic acid, 2,2,14,14-tetramethyl-8-oxo-, diethyl ester, Schembl187113, Amy31887, Cs-m3560
Molecular Formula
C23H42O5
Molecular Weight
398.6  g/mol
InChI Key
LDURYVDWYUCWGK-UHFFFAOYSA-N

1 2D Structure

2D Structure

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 Weight 398.6 g/mol
Molecular Formula C23H42O5
XLogP35.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count18
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area69.7
Heavy Atom Count28
Formal Charge0
Complexity437
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1