5-bromo-4,4-bis[bromo(hydroxy)methyl]-3,5-dihydroxypentan-2-one

C7H11Br3O5 — CID 154125261

IUPAC5-bromo-4,4-bis[bromo(hydroxy)methyl]-3,5-dihydroxypentan-2-one
SMILESCC(=O)C(O)C(C(O)Br)(C(O)Br)C(O)Br
InChIInChI=1S/C7H11Br3O5/c1-2(11)3(12)7(4(8)13,5(9)14)6(10)15/h3-6,12-15H,1H3
InChIKeySPVIGZQOJFGYTJ-UHFFFAOYSA-N
MW414.87 g/mol
LogP0.06
Rot. Bonds5

About 5-bromo-4,4-bis[bromo(hydroxy)methyl]-3,5-dihydroxypentan-2-one

5-bromo-4,4-bis[bromo(hydroxy)methyl]-3,5-dihydroxypentan-2-one (PubChem CID 154125261) has the molecular formula C7H11Br3O5 and a molecular weight of 414.87 g/mol. Its IUPAC name is 5-bromo-4,4-bis[bromo(hydroxy)methyl]-3,5-dihydroxypentan-2-one.

Molecular Properties

Compound Name5-bromo-4,4-bis[bromo(hydroxy)methyl]-3,5-dihydroxypentan-2-one
PubChem CID154125261
Molecular FormulaC7H11Br3O5
Molecular Weight414.87 g/mol
Exact Mass411.82
IUPAC Name5-bromo-4,4-bis[bromo(hydroxy)methyl]-3,5-dihydroxypentan-2-one
SMILESCC(=O)C(O)C(C(O)Br)(C(O)Br)C(O)Br
InChIInChI=1S/C7H11Br3O5/c1-2(11)3(12)7(4(8)13,5(9)14)6(10)15/h3-6,12-15H,1H3
InChIKeySPVIGZQOJFGYTJ-UHFFFAOYSA-N
XLogP0.06
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dibromohexane-2,5-dione
CID 87317184
bromoform;propan-2-one
CID 174299446
3,4,5,6,7-pentahydroxy-4,5,6-trimethylnonane-2,8-dione
CID 175535268
3-hydroxypentane-2,4-dione;zinc
CID 171785391
CID 5359261
CID 5359261
4-bromo-3-hydroxybutan-2-one
CID 87260532
bis(3-bromobutan-2-one);bis(3-chlorobutan-2-one)
CID 159251456
carbanide;3-hydroxypentane-2,4-dione;nickel
CID 172555752
(3S)-3-hydroxybutan-2-one;3-methylbutan-2-one
CID 161241021
acetic acid;methanetriol
CID 174483633
2-bromo-3,3-dimethylbutanamide
CID 3015203
1,1-dihydroxypropan-2-one;propane-1,1,1-triol
CID 141396030

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,4-bis[bromo(hydroxy)methyl]-3,5-dihydroxypentan-2-one?
The IUPAC name of 5-bromo-4,4-bis[bromo(hydroxy)methyl]-3,5-dihydroxypentan-2-one (CID 154125261) is 5-bromo-4,4-bis[bromo(hydroxy)methyl]-3,5-dihydroxypentan-2-one.
What is the SMILES notation for 5-bromo-4,4-bis[bromo(hydroxy)methyl]-3,5-dihydroxypentan-2-one?
The canonical SMILES for 5-bromo-4,4-bis[bromo(hydroxy)methyl]-3,5-dihydroxypentan-2-one is CC(=O)C(O)C(C(O)Br)(C(O)Br)C(O)Br.
What is the InChIKey of 5-bromo-4,4-bis[bromo(hydroxy)methyl]-3,5-dihydroxypentan-2-one?
The InChIKey is SPVIGZQOJFGYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Br3O5/c1-2(11)3(12)7(4(8)13,5(9)14)6(10)15/h3-6,12-15H,1H3.
What are the key properties of 5-bromo-4,4-bis[bromo(hydroxy)methyl]-3,5-dihydroxypentan-2-one?
5-bromo-4,4-bis[bromo(hydroxy)methyl]-3,5-dihydroxypentan-2-one has a molecular weight of 414.87 g/mol, XLogP of 0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,4-bis[bromo(hydroxy)methyl]-3,5-dihydroxypentan-2-one is sourced from PubChem (CID 154125261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).