1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(ethylamino)-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione

2.1.2 InChI

InChI=1S/C23H35NO3/c1-6-8-9-13-18-20(24-7-2)21(25)19(23(27)22(18)26)15-14-17(5)12-10-11-16(3)4/h11,14,24-25H,6-10,12-13,15H2,1-5H3/b17-14+

2.1.3 InChI Key

MRCQPMQBCKEOCU-SAPNQHFASA-N

2.1.4 Canonical SMILES

CCCCCC1=C(C(=C(C(=O)C1=O)CC=C(C)CCC=C(C)C)O)NCC

2.1.5 Isomeric SMILES

CCCCCC1=C(C(=C(C(=O)C1=O)C/C=C(\C)/CCC=C(C)C)O)NCC

2.2 Other Identifiers

2.2.1 UNII

FDH1SMY691

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Vce-003.2

2. Fdh1smy691

3. Ehp-102

4. 1807652-43-2

5. 2,5-cyclohexadiene-1,4-dione, 2-((2e)-3,7-dimethyl-2,6-octadien-1-yl)-6-(ethylamino)-3-hydroxy-5-pentyl-

6. Unii-fdh1smy691

7. Dtxsid401019276

2.4 Create Date

2015-09-16

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₅NO₃
Molecular Weight	373.5 g/mol
XLogP3	6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	11
Exact Mass	373.26169398 g/mol
Monoisotopic Mass	373.26169398 g/mol
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	674
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

EHP-102