Basic information
- CAS
51028-86-5- Standard SMILES
Cc1cc(CC(=O)O)cc(OCC(C)C)c1- InChIKey
HMFYDQKPYBXSOE-UHFFFAOYSA-N- Molecular formula
- C13H18O3
- Average molar mass
- 222.28 g/mol
- Monoisotopic mass
- 222.12559443
Names & identifiers
- Preferred name
- Acetic acid, 5-isobutoxy-m-tolyl-
- IUPAC
- 2-[3-methyl-5-(2-methylpropoxy)phenyl]acetic acid
- English name
- 5-Isobutoxy-3-methylbenzeneacetic acid
- Molecular formula
- C13H18O3
- Molecular weight
- 222.28
Names & synonyms
5-Isobutoxy-m-tolylacetic acidACETIC ACID, 5-ISOBUTOXY-m-TOLYL-BRN 210166551028-86-5DTXSID70199031RefChem:316537DTXCID00121522CHEMBL138608[3-Methyl-5-(2-methylpropoxy)phenyl]acetic acid5-Isobutoxy-3-methylbenzeneacetic acidBenzeneacetic acid, 3-methyl-5-(2-methylpropoxy)-
Database identifiers
- CAS
51028-86-5- PubChem CID
- 39873
- DTXSID
DTXSID70199031- ChEMBL
CHEMBL138608- Nikkaji
- J86.218E
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 225
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…