1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

propan-2-yl 10-[5,6-dihexyl-2-(8-oxo-8-propan-2-yloxyoctyl)cyclohex-3-en-1-yl]dec-9-enoate

2.1.2 InChI

InChI=1S/C42H76O4/c1-7-9-11-21-27-37-33-34-38(28-22-17-16-20-26-32-42(44)46-36(5)6)40(39(37)29-23-12-10-8-2)30-24-18-14-13-15-19-25-31-41(43)45-35(3)4/h24,30,33-40H,7-23,25-29,31-32H2,1-6H3

2.1.3 InChI Key

BFZNCPXNOGIELB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCC1C=CC(C(C1CCCCCC)C=CCCCCCCCC(=O)OC(C)C)CCCCCCCC(=O)OC(C)C

2.2 Other Identifiers

2.2.1 UNII

5323S7S2LR

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Schercemol Did

2. Crodamol Ipd

3. Crodamol Dipd

4. Dermol Did

5. Bernel Ester Did

6. Diisopropyl Dimerate

7. Pelemol D9336

8. Diisopropyl Dimer Dilinoleate

9. Diisopropyl Dimer Dilinoleate [inci]

10. 5323s7s2lr

11. 308065-68-1

12. Unii-5323s7s2lr

13. Dtxsid50915852

14. Diisopropyl Dilinoleate [ii]

15. Q27261044

16. Propan-2-yl 10-(5,6-dihexyl-2-{8-oxo-8-[(propan-2-yl)oxy]octyl}cyclohex-3-en-1-yl)dec-9-enoate

2.4 Create Date

2012-07-12

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₇₆O₄
Molecular Weight	645.0 g/mol
XLogP3	15.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	31
Exact Mass	644.57436090 g/mol
Monoisotopic Mass	644.57436090 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	798
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

Schercemol Did

Schercemol Did

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