6-bromo-2-methylhex-2-ene-3,4-diol

C7H13BrO2 — CID 19817024

IUPAC6-bromo-2-methylhex-2-ene-3,4-diol
SMILESCC(C)=C(O)C(O)CCBr
InChIInChI=1S/C7H13BrO2/c1-5(2)7(10)6(9)3-4-8/h6,9-10H,3-4H2,1-2H3
InChIKeyUFYWQMRQBDBJQY-UHFFFAOYSA-N
MW209.08 g/mol
LogP1.98
Rot. Bonds3

About 6-bromo-2-methylhex-2-ene-3,4-diol

6-bromo-2-methylhex-2-ene-3,4-diol (PubChem CID 19817024) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is 6-bromo-2-methylhex-2-ene-3,4-diol.

Molecular Properties

Compound Name6-bromo-2-methylhex-2-ene-3,4-diol
PubChem CID19817024
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Name6-bromo-2-methylhex-2-ene-3,4-diol
SMILESCC(C)=C(O)C(O)CCBr
InChIInChI=1S/C7H13BrO2/c1-5(2)7(10)6(9)3-4-8/h6,9-10H,3-4H2,1-2H3
InChIKeyUFYWQMRQBDBJQY-UHFFFAOYSA-N
XLogP1.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methylhex-2-ene-3,4-diol?
The IUPAC name of 6-bromo-2-methylhex-2-ene-3,4-diol (CID 19817024) is 6-bromo-2-methylhex-2-ene-3,4-diol.
What is the SMILES notation for 6-bromo-2-methylhex-2-ene-3,4-diol?
The canonical SMILES for 6-bromo-2-methylhex-2-ene-3,4-diol is CC(C)=C(O)C(O)CCBr.
What is the InChIKey of 6-bromo-2-methylhex-2-ene-3,4-diol?
The InChIKey is UFYWQMRQBDBJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO2/c1-5(2)7(10)6(9)3-4-8/h6,9-10H,3-4H2,1-2H3.
What are the key properties of 6-bromo-2-methylhex-2-ene-3,4-diol?
6-bromo-2-methylhex-2-ene-3,4-diol has a molecular weight of 209.08 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methylhex-2-ene-3,4-diol is sourced from PubChem (CID 19817024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).