ethyl (2S,3S)-2-bromo-3-hydroxydecanoate

C12H23BrO3 — CID 121010928

IUPACethyl (2S,3S)-2-bromo-3-hydroxydecanoate
SMILESCCCCCCC[C@H](O)[C@H](Br)C(=O)OCC
InChIInChI=1S/C12H23BrO3/c1-3-5-6-7-8-9-10(14)11(13)12(15)16-4-2/h10-11,14H,3-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyUZWQWZOLJIFXHZ-QWRGUYRKSA-N
MW295.22 g/mol
LogP3.03
Rot. Bonds9

About ethyl (2S,3S)-2-bromo-3-hydroxydecanoate

ethyl (2S,3S)-2-bromo-3-hydroxydecanoate (PubChem CID 121010928) has the molecular formula C12H23BrO3 and a molecular weight of 295.22 g/mol. Its IUPAC name is ethyl (2S,3S)-2-bromo-3-hydroxydecanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-bromo-3-hydroxydecanoate
PubChem CID121010928
Molecular FormulaC12H23BrO3
Molecular Weight295.22 g/mol
Exact Mass294.08
IUPAC Nameethyl (2S,3S)-2-bromo-3-hydroxydecanoate
SMILESCCCCCCC[C@H](O)[C@H](Br)C(=O)OCC
InChIInChI=1S/C12H23BrO3/c1-3-5-6-7-8-9-10(14)11(13)12(15)16-4-2/h10-11,14H,3-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyUZWQWZOLJIFXHZ-QWRGUYRKSA-N
XLogP3.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
ethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate
CID 11638254
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
ethyl 3-hydroxy-2-propan-2-yldecanoate
CID 15441038
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
ethyl (2S,3S)-2-amino-3-hydroxyoctanoate;hydrochloride
CID 166438814
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hydroxyheptanoate
CID 12743783
ethyl 2-hexyloctanoate
CID 18373010
2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate
CID 87065698
nonacosane-14,15-diol
CID 91509633
methyl (2S,3R)-2,3-dihydroxydodecanoate
CID 11806949

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-bromo-3-hydroxydecanoate?
The IUPAC name of ethyl (2S,3S)-2-bromo-3-hydroxydecanoate (CID 121010928) is ethyl (2S,3S)-2-bromo-3-hydroxydecanoate.
What is the SMILES notation for ethyl (2S,3S)-2-bromo-3-hydroxydecanoate?
The canonical SMILES for ethyl (2S,3S)-2-bromo-3-hydroxydecanoate is CCCCCCC[C@H](O)[C@H](Br)C(=O)OCC.
What is the InChIKey of ethyl (2S,3S)-2-bromo-3-hydroxydecanoate?
The InChIKey is UZWQWZOLJIFXHZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H23BrO3/c1-3-5-6-7-8-9-10(14)11(13)12(15)16-4-2/h10-11,14H,3-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-bromo-3-hydroxydecanoate?
ethyl (2S,3S)-2-bromo-3-hydroxydecanoate has a molecular weight of 295.22 g/mol, XLogP of 3.03, 9 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-hydroxydecanoate is sourced from PubChem (CID 121010928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).