Echinacea

Synopsis, Chemistry

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Also known as: Tetradeca-8z-en-11,13-diyn-2-one, 4y1ad92qe5, 8-tetradecene-11,13-diyn-2-one, (z)-, 13945-78-3, Unii-4y1ad92qe5, (z)-8-tetradecene-11,13-diyne-2-one

Molecular Formula

C₁₄H₁₈O

Molecular Weight

202.29 g/mol

InChI Key

OUTVNYVJKIBGGD-FPLPWBNLSA-N

FDA UNII

4Y1AD92QE5

(8Z)-tetradec-8-en-11,13-diyn-2-one is a natural product found in Centaurea pullata and Echinacea pallida with data available.

1 2D Structure

Echinacea

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-tetradec-8-en-11,13-diyn-2-one

2.1.2 InChI

InChI=1S/C14H18O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h1,7-8H,6,9-13H2,2H3/b8-7-

2.1.3 InChI Key

OUTVNYVJKIBGGD-FPLPWBNLSA-N

2.1.4 Canonical SMILES

CC(=O)CCCCCC=CCC#CC#C

2.1.5 Isomeric SMILES

CC(=O)CCCCC/C=C\CC#CC#C

2.2 Other Identifiers

2.2.1 UNII

4Y1AD92QE5

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Tetradeca-8z-en-11,13-diyn-2-one

2. 4y1ad92qe5

3. 8-tetradecene-11,13-diyn-2-one, (z)-

4. 13945-78-3

5. Unii-4y1ad92qe5

6. (z)-8-tetradecene-11,13-diyne-2-one

7. Tetradec-8z-ene-11,13-diyn-2-one [pal] (constituent Of Echinacea Angustifolia Root, Echinacea Pallida Root, Echinacea Purpurea Root And Echinacea Purpurea Aerial Parts) [dsc]

8. (8z)-8-tetradecene-11,13-diyn-2-one

9. Q27260657

10. Tetradec-8z-ene-11,13-diyn-2-one (constituent Of Echinacea Angustifolia Root, Echinacea Pallida Root, Echinacea Purpurea Root And Echinacea Purpurea Aerial Parts) [dsc]

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₈O
Molecular Weight	202.29 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	8
Exact Mass	202.135765193 g/mol
Monoisotopic Mass	202.135765193 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	313
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1