Pentamethylethane

Synopsis, Chemistry

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Also known as: Triptan, 464-06-2, Triptane, Butane, 2,2,3-trimethyl-, 2,2,3-trimethyl-butane, Nsc-73938

Molecular Formula

C₇H₁₆

Molecular Weight

100.20 g/mol

InChI Key

ZISSAWUMDACLOM-UHFFFAOYSA-N

FDA UNII

40V943JDGR

Decarboxylated monoamine derivatives of TRYPTOPHAN.

1 2D Structure

Pentamethylethane

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2,3-trimethylbutane

2.1.2 InChI

InChI=1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3

2.1.3 InChI Key

ZISSAWUMDACLOM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)C(C)(C)C

2.2 Other Identifiers

2.2.1 UNII

40V943JDGR

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Indolylethylamines

2. Triptan

3. Triptans

4. Tryptamines

2.3.2 Depositor-Supplied Synonyms

1. Triptan

2. 464-06-2

3. Triptane

4. Butane, 2,2,3-trimethyl-

5. 2,2,3-trimethyl-butane

6. Nsc-73938

7. 40v943jdgr

8. Tryptamines

9. Trimethylbutane

10. Unii-40v943jdgr

11. Pentamethylethane

12. Einecs 207-346-3

13. Nsc 73938

14. 2,3-trimethylbutane

15. Butane,2,3-trimethyl-

16. Chembl4297446

17. Dtxsid7060047

18. 2,2,3-trimethylbutane, >=99%

19. Amy31971

20. Nsc73938

21. Zinc1699401

22. Mfcd00039846

23. Akos015903139

24. T0711

25. D92381

26. Q209116

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₆
Molecular Weight	100.20 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Exact Mass	100.125200510 g/mol
Monoisotopic Mass	100.125200510 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	45.5
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