3,4-dibromohexane-1,1,1,2,2,3-hexol

C6H12Br2O6 — CID 141286273

IUPAC3,4-dibromohexane-1,1,1,2,2,3-hexol
SMILESCCC(Br)C(O)(Br)C(O)(O)C(O)(O)O
InChIInChI=1S/C6H12Br2O6/c1-2-3(7)4(8,9)5(10,11)6(12,13)14/h3,9-14H,2H2,1H3
InChIKeyKKFBDSYIMVXTSZ-UHFFFAOYSA-N
MW339.96 g/mol
LogP-1.45
Rot. Bonds4

About 3,4-dibromohexane-1,1,1,2,2,3-hexol

3,4-dibromohexane-1,1,1,2,2,3-hexol (PubChem CID 141286273) has the molecular formula C6H12Br2O6 and a molecular weight of 339.96 g/mol. Its IUPAC name is 3,4-dibromohexane-1,1,1,2,2,3-hexol.

Molecular Properties

Compound Name3,4-dibromohexane-1,1,1,2,2,3-hexol
PubChem CID141286273
Molecular FormulaC6H12Br2O6
Molecular Weight339.96 g/mol
Exact Mass337.90
IUPAC Name3,4-dibromohexane-1,1,1,2,2,3-hexol
SMILESCCC(Br)C(O)(Br)C(O)(O)C(O)(O)O
InChIInChI=1S/C6H12Br2O6/c1-2-3(7)4(8,9)5(10,11)6(12,13)14/h3,9-14H,2H2,1H3
InChIKeyKKFBDSYIMVXTSZ-UHFFFAOYSA-N
XLogP-1.45
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.96
LogP ≤ 5-1.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,2-dibromo-1,1-difluorobutane
CID 118858435
(4S)-1,1,2,3,3,4-hexabromohex-1-ene
CID 22808489
1,1,1,2,2,3,3,4-octabromohexane
CID 87967476
1,1-dibromo-2-chlorobutan-1-ol
CID 173450922
1,1,1-tribromo-2-(tribromomethyl)butane
CID 54380667
3-bromo-2,2-diethylpentane-1,1,1-tricarboxylic acid
CID 22439476
3,5-diethylheptan-3-ol
CID 82929105
2,4-dibromo-2-methylhexan-3-one
CID 12696409
1,1,3-tribromo-3-methylpentan-2-one
CID 10936637
3-bromopentane
CID 15738
(3S,4S)-3,4-dibromohexane
CID 98087028
(2S,3R)-2-bromo-3-methylpentan-3-ol
CID 130698764

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromohexane-1,1,1,2,2,3-hexol?
The IUPAC name of 3,4-dibromohexane-1,1,1,2,2,3-hexol (CID 141286273) is 3,4-dibromohexane-1,1,1,2,2,3-hexol.
What is the SMILES notation for 3,4-dibromohexane-1,1,1,2,2,3-hexol?
The canonical SMILES for 3,4-dibromohexane-1,1,1,2,2,3-hexol is CCC(Br)C(O)(Br)C(O)(O)C(O)(O)O.
What is the InChIKey of 3,4-dibromohexane-1,1,1,2,2,3-hexol?
The InChIKey is KKFBDSYIMVXTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Br2O6/c1-2-3(7)4(8,9)5(10,11)6(12,13)14/h3,9-14H,2H2,1H3.
What are the key properties of 3,4-dibromohexane-1,1,1,2,2,3-hexol?
3,4-dibromohexane-1,1,1,2,2,3-hexol has a molecular weight of 339.96 g/mol, XLogP of -1.45, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromohexane-1,1,1,2,2,3-hexol is sourced from PubChem (CID 141286273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).