3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid

• ChemBase ID: 128299
• Molecular Formular: C18H22O3
• Molecular Mass: 286.36548
• Monoisotopic Mass: 286.15689456
• SMILES: CCC(c1cc2c(cc1)cc(cc2)OC)C(C)(C)C(=O)O
• Canonical SMILES: CCC(C(C(=O)O)(C)C)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)
• InChIKey: KHLJKRBMZVNZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid
• IUPAC Traditional name: methallenestril
• Synonyms: Methallenestrol; Methallenestril

Database IDs

• CAS Number: 517-18-0
• PubChem SID: 162222607
• PubChem CID: 10599
• ATC CODE: G03CC03; G03CB03
• Chemspider ID: 10154
• Wikipedia Title: Methallenestril

CALCULATED PROPERTIES

• Acid pKa: 4.5302186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7051423
• LogD (pH = 7.4): 1.9335699
• Log P: 4.7179565
• Molar Refractivity: 83.1051 cm^3
• Polarizability: 33.769417 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true