methyl 6-amino-4-ethylhexanoate

• ChemBase ID: 276911
• Molecular Formular: C9H19NO2
• Molecular Mass: 173.25266
• Monoisotopic Mass: 173.14157885
• SMILES: C(=O)(CCC(CCN)CC)OC
• Canonical SMILES: NCCC(CCC(=O)OC)CC
• InChI: InChI=1S/C9H19NO2/c1-3-8(6-7-10)4-5-9(11)12-2/h8H,3-7,10H2,1-2H3
• InChIKey: DYPSBAMQVMCSMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-4-ethylhexanoate
• IUPAC Traditional name: methyl 6-amino-4-ethylhexanoate
• Synonyms: methyl 6-amino-4-ethylhexanoate

Database IDs

• MDL Number: MFCD19382336
• PubChem SID: 164332821
• PubChem CID: 54594422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8789989
• LogD (pH = 7.4): -1.4542481
• Log P: 1.1448176
• Molar Refractivity: 48.5785 cm^3
• Polarizability: 19.596916 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.339

Product Information

• Purity: 95%