(3S)-4-bromo-3-hydroxybutanoic acid;ethoxyethane

C8H17BrO4 — CID 71627707

IUPAC(3S)-4-bromo-3-hydroxybutanoic acid;ethoxyethane
SMILESCCOCC.O=C(O)C[C@H](O)CBr
InChIInChI=1S/C4H7BrO3.C4H10O/c5-2-3(6)1-4(7)8;1-3-5-4-2/h3,6H,1-2H2,(H,7,8);3-4H2,1-2H3/t3-;/m0./s1
InChIKeyQNPURSDHGZMHPC-DFWYDOINSA-N
MW257.12 g/mol
LogP1.26
Rot. Bonds5

About (3S)-4-bromo-3-hydroxybutanoic acid;ethoxyethane

(3S)-4-bromo-3-hydroxybutanoic acid;ethoxyethane (PubChem CID 71627707) has the molecular formula C8H17BrO4 and a molecular weight of 257.12 g/mol. Its IUPAC name is (3S)-4-bromo-3-hydroxybutanoic acid;ethoxyethane.

Molecular Properties

Compound Name(3S)-4-bromo-3-hydroxybutanoic acid;ethoxyethane
PubChem CID71627707
Molecular FormulaC8H17BrO4
Molecular Weight257.12 g/mol
Exact Mass256.03
IUPAC Name(3S)-4-bromo-3-hydroxybutanoic acid;ethoxyethane
SMILESCCOCC.O=C(O)C[C@H](O)CBr
InChIInChI=1S/C4H7BrO3.C4H10O/c5-2-3(6)1-4(7)8;1-3-5-4-2/h3,6H,1-2H2,(H,7,8);3-4H2,1-2H3/t3-;/m0./s1
InChIKeyQNPURSDHGZMHPC-DFWYDOINSA-N
XLogP1.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Butanoic acid, 3-hydroxy-, butyl ester
CID 103808
(3R)-3-Hydroxybutyl (3R)-3-hydroxybutanoate
CID 44631890
Methyl (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoate
CID 49867580
(3R)-3-(((3R)-3-(((3R)-3-hydroxybutanoyl)oxy)butanoyl)oxy)butanoic acid
CID 5494441
3R-(3R-Hydroxybutyryloxy)butyric acid
CID 5459971
(S)-Ethyl 4-bromo-3-hydroxybutanoate
CID 2733694
Butyl (3S)-3-hydroxybutanoate
CID 11019159
3R-(3R-(3R-Hydroxybutyryloxy)-butyryloxy)buteric acid
CID 60128769
(R)-3-[(R)-3-hydroxybutanoyloxy]butanoate
CID 9548723
(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoate
CID 132472344
methyl (S)-4-bromo-3-hydroxybutyrate
CID 11960268
Ethyl 4-bromo-3-hydroxybutanoate
CID 3432354

Frequently Asked Questions

What is the IUPAC name of (3S)-4-bromo-3-hydroxybutanoic acid;ethoxyethane?
The IUPAC name of (3S)-4-bromo-3-hydroxybutanoic acid;ethoxyethane (CID 71627707) is (3S)-4-bromo-3-hydroxybutanoic acid;ethoxyethane.
What is the SMILES notation for (3S)-4-bromo-3-hydroxybutanoic acid;ethoxyethane?
The canonical SMILES for (3S)-4-bromo-3-hydroxybutanoic acid;ethoxyethane is CCOCC.O=C(O)C[C@H](O)CBr.
What is the InChIKey of (3S)-4-bromo-3-hydroxybutanoic acid;ethoxyethane?
The InChIKey is QNPURSDHGZMHPC-DFWYDOINSA-N. The full InChI is InChI=1S/C4H7BrO3.C4H10O/c5-2-3(6)1-4(7)8;1-3-5-4-2/h3,6H,1-2H2,(H,7,8);3-4H2,1-2H3/t3-;/m0./s1.
What are the key properties of (3S)-4-bromo-3-hydroxybutanoic acid;ethoxyethane?
(3S)-4-bromo-3-hydroxybutanoic acid;ethoxyethane has a molecular weight of 257.12 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-bromo-3-hydroxybutanoic acid;ethoxyethane is sourced from PubChem (CID 71627707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).