3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol

C11H15BrO3 — CID 66816322

IUPAC3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol
SMILESCc1cc(OCC(O)CO)cc(C)c1Br
InChIInChI=1S/C11H15BrO3/c1-7-3-10(4-8(2)11(7)12)15-6-9(14)5-13/h3-4,9,13-14H,5-6H2,1-2H3
InChIKeyPNNSNAUGFXVMNM-UHFFFAOYSA-N
MW275.14 g/mol
LogP1.80
Rot. Bonds4

About 3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol

3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol (PubChem CID 66816322) has the molecular formula C11H15BrO3 and a molecular weight of 275.14 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol
PubChem CID66816322
Molecular FormulaC11H15BrO3
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Name3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol
SMILESCc1cc(OCC(O)CO)cc(C)c1Br
InChIInChI=1S/C11H15BrO3/c1-7-3-10(4-8(2)11(7)12)15-6-9(14)5-13/h3-4,9,13-14H,5-6H2,1-2H3
InChIKeyPNNSNAUGFXVMNM-UHFFFAOYSA-N
XLogP1.80
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol (CID 66816322) is 3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol is Cc1cc(OCC(O)CO)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol?
The InChIKey is PNNSNAUGFXVMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO3/c1-7-3-10(4-8(2)11(7)12)15-6-9(14)5-13/h3-4,9,13-14H,5-6H2,1-2H3.
What are the key properties of 3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol?
3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol has a molecular weight of 275.14 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol is sourced from PubChem (CID 66816322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).