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CHEMISTRY
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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Orziloben [inn], M8pw9tc7ee, Schembl6531935, 2-methyl-3-(pentyloxy)benzoic acid, Akos021145168, Benzoic acid, 2-methyl-3-(pentyloxy)-

Molecular Formula

C₁₃H₁₈O₃

Molecular Weight

222.28 g/mol

InChI Key

JYEFZVSYKCEGEE-UHFFFAOYSA-N

FDA UNII

M8PW9TC7EE

1 2D Structure

Orziloben

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-3-pentoxybenzoic acid

2.1.2 InChI

InChI=1S/C13H18O3/c1-3-4-5-9-16-12-8-6-7-11(10(12)2)13(14)15/h6-8H,3-5,9H2,1-2H3,(H,14,15)

2.1.3 InChI Key

JYEFZVSYKCEGEE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCOC1=CC=CC(=C1C)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

M8PW9TC7EE

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Orziloben [inn]

2. M8pw9tc7ee

3. Schembl6531935

4. 2-methyl-3-(pentyloxy)benzoic Acid

5. Akos021145168

6. Benzoic Acid, 2-methyl-3-(pentyloxy)-

7. Hy-156629

8. Cs-0886559

9. 1555822-28-0

2.4 Create Date

2012-12-01

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₈O₃
Molecular Weight	222.28 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	46.5
Heavy Atom Count	16
Formal Charge	0
Complexity	215
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