1-(3-methylbutyl) 2-pentyl benzene-1,2-dicarboxylate

• ChemBase ID: 171839
• Molecular Formular: C18H26O4
• Molecular Mass: 306.39664
• Monoisotopic Mass: 306.18310931
• SMILES: c1ccc(c(c1)C(=O)OCCCCC)C(=O)OCCC(C)C
• Canonical SMILES: CCCCCOC(=O)c1ccccc1C(=O)OCCC(C)C
• InChI: InChI=1S/C18H26O4/c1-4-5-8-12-21-17(19)15-9-6-7-10-16(15)18(20)22-13-11-14(2)3/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3
• InChIKey: MCXWUHMDAJQKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl) 2-pentyl benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1-(3-methylbutyl) 2-pentyl phthalate
• Synonyms: N-(3-Methylbutyl-d11)-3-(1-naphthoyl)indole; N-Isopentyl-3-(1-naphthoyl)indole-d11 (JWH 018 isomer)

Database IDs

• PubChem SID: 164227749
• PubChem CID: 71307505

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.359586
• LogD (pH = 7.4): 5.359586
• Log P: 5.359586
• Molar Refractivity: 87.0054 cm^3
• Polarizability: 33.900604 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - I821927

The labelled 3-methylbutyl homolog of JWH 073 (B693550). An analgesic compound which acts as a partial agonist at both the CB1 and CB2 cannabinoid receptors.