3-Ethyl-2,4-dimethylpentan-3-ol;4-nitrobenzoic acid
Basic information
- CAS
55740-38-0- Standard SMILES
CCC(O)(C(C)C)C(C)C.O=C(O)c1ccc([N+](=O)[O-])cc1- InChIKey
DGYKSCKGRWTIRG-UHFFFAOYSA-N- Molecular formula
- C16H25NO5
- Average molar mass
- 311.37 g/mol
- Monoisotopic mass
- 311.1732729
Names & identifiers
- Preferred name
- 3-Ethyl-2,4-dimethylpentan-3-ol;4-nitrobenzoic acid
- IUPAC
- 3-ethyl-2,4-dimethylpentan-3-ol;4-nitrobenzoic acid
Names & synonyms
55740-38-0DTXSID007874804-Nitrobenzoic acid--3-ethyl-2,4-dimethylpentan-3-ol (1/1)
Database identifiers
- CAS
55740-38-0- PubChem CID
- 71363979
- DTXSID
DTXSID00787480
Properties
Computed structural properties
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 277
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Compound notes
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