ethyl (2S,3S)-2-bromo-3-hydroxy-2,4-dimethylpentanoate

C9H17BrO3 — CID 11021397

IUPACethyl (2S,3S)-2-bromo-3-hydroxy-2,4-dimethylpentanoate
SMILESCCOC(=O)[C@@](C)(Br)[C@@H](O)C(C)C
InChIInChI=1S/C9H17BrO3/c1-5-13-8(12)9(4,10)7(11)6(2)3/h6-7,11H,5H2,1-4H3/t7-,9-/m0/s1
InChIKeyHTSVOUKXLRAANG-CBAPKCEASA-N
MW253.14 g/mol
LogP1.72
Rot. Bonds4

About ethyl (2S,3S)-2-bromo-3-hydroxy-2,4-dimethylpentanoate

ethyl (2S,3S)-2-bromo-3-hydroxy-2,4-dimethylpentanoate (PubChem CID 11021397) has the molecular formula C9H17BrO3 and a molecular weight of 253.14 g/mol. Its IUPAC name is ethyl (2S,3S)-2-bromo-3-hydroxy-2,4-dimethylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-bromo-3-hydroxy-2,4-dimethylpentanoate
PubChem CID11021397
Molecular FormulaC9H17BrO3
Molecular Weight253.14 g/mol
Exact Mass252.04
IUPAC Nameethyl (2S,3S)-2-bromo-3-hydroxy-2,4-dimethylpentanoate
SMILESCCOC(=O)[C@@](C)(Br)[C@@H](O)C(C)C
InChIInChI=1S/C9H17BrO3/c1-5-13-8(12)9(4,10)7(11)6(2)3/h6-7,11H,5H2,1-4H3/t7-,9-/m0/s1
InChIKeyHTSVOUKXLRAANG-CBAPKCEASA-N
XLogP1.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-bromo-3-hydroxy-2,4-dimethylpentanoate?
The IUPAC name of ethyl (2S,3S)-2-bromo-3-hydroxy-2,4-dimethylpentanoate (CID 11021397) is ethyl (2S,3S)-2-bromo-3-hydroxy-2,4-dimethylpentanoate.
What is the SMILES notation for ethyl (2S,3S)-2-bromo-3-hydroxy-2,4-dimethylpentanoate?
The canonical SMILES for ethyl (2S,3S)-2-bromo-3-hydroxy-2,4-dimethylpentanoate is CCOC(=O)[C@@](C)(Br)[C@@H](O)C(C)C.
What is the InChIKey of ethyl (2S,3S)-2-bromo-3-hydroxy-2,4-dimethylpentanoate?
The InChIKey is HTSVOUKXLRAANG-CBAPKCEASA-N. The full InChI is InChI=1S/C9H17BrO3/c1-5-13-8(12)9(4,10)7(11)6(2)3/h6-7,11H,5H2,1-4H3/t7-,9-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-bromo-3-hydroxy-2,4-dimethylpentanoate?
ethyl (2S,3S)-2-bromo-3-hydroxy-2,4-dimethylpentanoate has a molecular weight of 253.14 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-bromo-3-hydroxy-2,4-dimethylpentanoate is sourced from PubChem (CID 11021397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).