4-(cyclopropylmethoxy)-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 242784
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: c12c(C(CC1)O)cccc2OCC1CC1
• Canonical SMILES: OC1CCc2c1cccc2OCC1CC1
• InChI: InChI=1S/C13H16O2/c14-12-7-6-11-10(12)2-1-3-13(11)15-8-9-4-5-9/h1-3,9,12,14H,4-8H2
• InChIKey: XHTOWGIAEQBHBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethoxy)-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: 4-(cyclopropylmethoxy)-2,3-dihydro-1H-inden-1-ol
• Synonyms: 4-(cyclopropylmethoxy)-2,3-dihydro-1H-inden-1-ol

Database IDs

• MDL Number: MFCD18266380
• PubChem SID: 164298694
• PubChem CID: 63090543

CALCULATED PROPERTIES

• Acid pKa: 14.422214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3730264
• LogD (pH = 7.4): 2.3730264
• Log P: 2.3730264
• Molar Refractivity: 58.8599 cm^3
• Polarizability: 22.97195 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.41

Product Information

• Purity: 95%