1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate

2.1.2 InChI

InChI=1S/C17H21NO2/c1-12-8-9-14(13(2)10-12)11-18-16-7-5-4-6-15(16)17(19)20-3/h4-7,10-11,13,18H,8-9H2,1-3H3/b14-11+

2.1.3 InChI Key

KDSJAOIHFZMUNK-SDNWHVSQSA-N

2.1.4 Canonical SMILES

CC1C=C(CCC1=CNC2=CC=CC=C2C(=O)OC)C

2.1.5 Isomeric SMILES

CC\1C=C(CC/C1=C\NC2=CC=CC=C2C(=O)OC)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Vertosine

2. 68738-99-8

3. Schembl1401467

4. Einecs 272-124-5

5. Methyl Anthranilate/2,4-dimethyl-3-cyclohexenylcarboxaldehyde

6. Methyl (3,5-dimethyl-3-cyclohexene-1-yl)methyleneanthranilate (schiff Base)

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₁NO₂
Molecular Weight	271.35 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	271.157228913 g/mol
Monoisotopic Mass	271.157228913 g/mol
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	411
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Vertosine