1,2-dibromo-6-hydroxy-5,5-bis(hydroxymethyl)hexan-3-one

C8H14Br2O4 — CID 58363735

IUPAC1,2-dibromo-6-hydroxy-5,5-bis(hydroxymethyl)hexan-3-one
SMILESO=C(CC(CO)(CO)CO)C(Br)CBr
InChIInChI=1S/C8H14Br2O4/c9-2-6(10)7(14)1-8(3-11,4-12)5-13/h6,11-13H,1-5H2
InChIKeyPQGFVFMKROAZKN-UHFFFAOYSA-N
MW334.00 g/mol
LogP0.07
Rot. Bonds7

About 1,2-dibromo-6-hydroxy-5,5-bis(hydroxymethyl)hexan-3-one

1,2-dibromo-6-hydroxy-5,5-bis(hydroxymethyl)hexan-3-one (PubChem CID 58363735) has the molecular formula C8H14Br2O4 and a molecular weight of 334.00 g/mol. Its IUPAC name is 1,2-dibromo-6-hydroxy-5,5-bis(hydroxymethyl)hexan-3-one.

Molecular Properties

Compound Name1,2-dibromo-6-hydroxy-5,5-bis(hydroxymethyl)hexan-3-one
PubChem CID58363735
Molecular FormulaC8H14Br2O4
Molecular Weight334.00 g/mol
Exact Mass331.93
IUPAC Name1,2-dibromo-6-hydroxy-5,5-bis(hydroxymethyl)hexan-3-one
SMILESO=C(CC(CO)(CO)CO)C(Br)CBr
InChIInChI=1S/C8H14Br2O4/c9-2-6(10)7(14)1-8(3-11,4-12)5-13/h6,11-13H,1-5H2
InChIKeyPQGFVFMKROAZKN-UHFFFAOYSA-N
XLogP0.07
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.00
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-dibromopentan-3-one
CID 15193415
(3,4-dibromo-2-oxobutyl) acetate
CID 119097688
2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol
CID 157283280
3-bromo-2,2-bis(bromomethyl)propan-1-ol
CID 15206
3,3-bis(hydroxymethyl)pentanedioic acid
CID 19985419
3,4-dibromobutan-2-one;1,1,1-trichloropropan-2-one
CID 158986270
phosphanyl 4-hydroxy-3,3-bis(hydroxymethyl)butanoate
CID 87655278
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid
CID 87122527
1,9-dihydroxy-2,2,8,8-tetrakis(hydroxymethyl)nonan-5-one
CID 174894992
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 53442619
2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571

Frequently Asked Questions

What is the IUPAC name of 1,2-dibromo-6-hydroxy-5,5-bis(hydroxymethyl)hexan-3-one?
The IUPAC name of 1,2-dibromo-6-hydroxy-5,5-bis(hydroxymethyl)hexan-3-one (CID 58363735) is 1,2-dibromo-6-hydroxy-5,5-bis(hydroxymethyl)hexan-3-one.
What is the SMILES notation for 1,2-dibromo-6-hydroxy-5,5-bis(hydroxymethyl)hexan-3-one?
The canonical SMILES for 1,2-dibromo-6-hydroxy-5,5-bis(hydroxymethyl)hexan-3-one is O=C(CC(CO)(CO)CO)C(Br)CBr.
What is the InChIKey of 1,2-dibromo-6-hydroxy-5,5-bis(hydroxymethyl)hexan-3-one?
The InChIKey is PQGFVFMKROAZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Br2O4/c9-2-6(10)7(14)1-8(3-11,4-12)5-13/h6,11-13H,1-5H2.
What are the key properties of 1,2-dibromo-6-hydroxy-5,5-bis(hydroxymethyl)hexan-3-one?
1,2-dibromo-6-hydroxy-5,5-bis(hydroxymethyl)hexan-3-one has a molecular weight of 334.00 g/mol, XLogP of 0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-6-hydroxy-5,5-bis(hydroxymethyl)hexan-3-one is sourced from PubChem (CID 58363735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).