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Overview

Client Email Product
1092536-54-3
PharmaCompass
1092536-54-3
Also known as: 1092536-54-3, {[(2,2-dimethylbut-3-yn-1-yl)oxy]methyl}benzene, (((2,2-dimethylbut-3-yn-1-yl)oxy)methyl)benzene, Schembl350845, Benzene, [[(2,2-dimethyl-3-butyn-1-yl)oxy]methyl]-, Vkhwqjgowvvahw-uhfffaoysa-n
Molecular Formula
C13H16O
Molecular Weight
188.26  g/mol
InChI Key
VKHWQJGOWVVAHW-UHFFFAOYSA-N

1 2D Structure

1092536-54-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,2-dimethylbut-3-ynoxymethylbenzene
2.1.2 InChI
InChI=1S/C13H16O/c1-4-13(2,3)11-14-10-12-8-6-5-7-9-12/h1,5-9H,10-11H2,2-3H3
2.1.3 InChI Key
VKHWQJGOWVVAHW-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)(COCC1=CC=CC=C1)C#C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1092536-54-3

2. {[(2,2-dimethylbut-3-yn-1-yl)oxy]methyl}benzene

3. (((2,2-dimethylbut-3-yn-1-yl)oxy)methyl)benzene

4. Schembl350845

5. Benzene, [[(2,2-dimethyl-3-butyn-1-yl)oxy]methyl]-

6. Vkhwqjgowvvahw-uhfffaoysa-n

7. Cs-m2008

8. 3279ah

9. Mfcd23106327

10. Zinc95644217

11. 2,2-dimethylbut-3-ynoxymethylbenzene

12. Benzyl(2,2-dimethyl-3-butynyl) Ether

13. Pb37835

14. Sb10661

15. As-33815

16. ((2,2-dimethylbut-3-ynyloxy)methyl)benzene

17. [[(2,2-dimethyl-3-butyn-1-yl)oxy]methyl]benzene

18. Benzene,[[(2,2-dimethyl-3-butyn-1-yl)oxy]methyl]-

2.3 Create Date
2012-08-08
3 Chemical and Physical Properties
Molecular Weight 188.26 g/mol
Molecular Formula C13H16O
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass188.120115 g/mol
Monoisotopic Mass188.120115 g/mol
Topological Polar Surface Area9.2 A^2
Heavy Atom Count14
Formal Charge0
Complexity203
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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