(4R,5R)-5-bromo-4-ethyl-4,5-dihydroxyhexan-3-one

C8H15BrO3 — CID 97050275

IUPAC(4R,5R)-5-bromo-4-ethyl-4,5-dihydroxyhexan-3-one
SMILESCCC(=O)[C@](O)(CC)[C@](C)(O)Br
InChIInChI=1S/C8H15BrO3/c1-4-6(10)8(12,5-2)7(3,9)11/h11-12H,4-5H2,1-3H3/t7-,8+/m0/s1
InChIKeyIXQNBGWLRPGGJT-JGVFFNPUSA-N
MW239.11 g/mol
LogP1.21
Rot. Bonds4

About (4R,5R)-5-bromo-4-ethyl-4,5-dihydroxyhexan-3-one

(4R,5R)-5-bromo-4-ethyl-4,5-dihydroxyhexan-3-one (PubChem CID 97050275) has the molecular formula C8H15BrO3 and a molecular weight of 239.11 g/mol. Its IUPAC name is (4R,5R)-5-bromo-4-ethyl-4,5-dihydroxyhexan-3-one.

Molecular Properties

Compound Name(4R,5R)-5-bromo-4-ethyl-4,5-dihydroxyhexan-3-one
PubChem CID97050275
Molecular FormulaC8H15BrO3
Molecular Weight239.11 g/mol
Exact Mass238.02
IUPAC Name(4R,5R)-5-bromo-4-ethyl-4,5-dihydroxyhexan-3-one
SMILESCCC(=O)[C@](O)(CC)[C@](C)(O)Br
InChIInChI=1S/C8H15BrO3/c1-4-6(10)8(12,5-2)7(3,9)11/h11-12H,4-5H2,1-3H3/t7-,8+/m0/s1
InChIKeyIXQNBGWLRPGGJT-JGVFFNPUSA-N
XLogP1.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 51.21
H-Bond Donors ≤ 52
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 (4R,5R)-5-bromo-4-ethyl-4,5-dihydroxyhexan-3-one?
The IUPAC name of (4R,5R)-5-bromo-4-ethyl-4,5-dihydroxyhexan-3-one (CID 97050275) is (4R,5R)-5-bromo-4-ethyl-4,5-dihydroxyhexan-3-one.
What is the SMILES notation for (4R,5R)-5-bromo-4-ethyl-4,5-dihydroxyhexan-3-one?
The canonical SMILES for (4R,5R)-5-bromo-4-ethyl-4,5-dihydroxyhexan-3-one is CCC(=O)[C@](O)(CC)[C@](C)(O)Br.
What is the InChIKey of (4R,5R)-5-bromo-4-ethyl-4,5-dihydroxyhexan-3-one?
The InChIKey is IXQNBGWLRPGGJT-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H15BrO3/c1-4-6(10)8(12,5-2)7(3,9)11/h11-12H,4-5H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of (4R,5R)-5-bromo-4-ethyl-4,5-dihydroxyhexan-3-one?
(4R,5R)-5-bromo-4-ethyl-4,5-dihydroxyhexan-3-one has a molecular weight of 239.11 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-bromo-4-ethyl-4,5-dihydroxyhexan-3-one is sourced from PubChem (CID 97050275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).