6-(cyclopropylmethoxy)-2,3-dihydro-1H-indene-5-carbaldehyde

• ChemBase ID: 15454
• Molecular Formular: C14H16O2
• Molecular Mass: 216.27564
• Monoisotopic Mass: 216.11502975
• SMILES: c1(c(cc2c(c1)CCC2)OCC1CC1)C=O
• Canonical SMILES: O=Cc1cc2CCCc2cc1OCC1CC1
• InChI: InChI=1S/C14H16O2/c15-8-13-6-11-2-1-3-12(11)7-14(13)16-9-10-4-5-10/h6-8,10H,1-5,9H2
• InChIKey: GTWSPXIGPMJARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopropylmethoxy)-2,3-dihydro-1H-indene-5-carbaldehyde
• IUPAC Traditional name: 6-(cyclopropylmethoxy)-2,3-dihydro-1H-indene-5-carbaldehyde
• Synonyms: 6-(Cyclopropylmethoxy)-5-indanecarbaldehyde

Database IDs

• MDL Number: MFCD06246763
• PubChem SID: 160978761
• PubChem CID: 28305722

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3163397
• LogD (pH = 7.4): 3.3163397
• Log P: 3.3163397
• Molar Refractivity: 63.9284 cm^3
• Polarizability: 24.17461 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false