methyl 6-bromo-3-(4-hydroxy-3-methylphenyl)-3-methylhexanoate

C15H21BrO3 — CID 101223302

IUPACmethyl 6-bromo-3-(4-hydroxy-3-methylphenyl)-3-methylhexanoate
SMILESCOC(=O)CC(C)(CCCBr)c1ccc(O)c(C)c1
InChIInChI=1S/C15H21BrO3/c1-11-9-12(5-6-13(11)17)15(2,7-4-8-16)10-14(18)19-3/h5-6,9,17H,4,7-8,10H2,1-3H3
InChIKeyBELGCVPQQBNPLU-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.70
Rot. Bonds6

About methyl 6-bromo-3-(4-hydroxy-3-methylphenyl)-3-methylhexanoate

methyl 6-bromo-3-(4-hydroxy-3-methylphenyl)-3-methylhexanoate (PubChem CID 101223302) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is methyl 6-bromo-3-(4-hydroxy-3-methylphenyl)-3-methylhexanoate.

Molecular Properties

Compound Namemethyl 6-bromo-3-(4-hydroxy-3-methylphenyl)-3-methylhexanoate
PubChem CID101223302
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Namemethyl 6-bromo-3-(4-hydroxy-3-methylphenyl)-3-methylhexanoate
SMILESCOC(=O)CC(C)(CCCBr)c1ccc(O)c(C)c1
InChIInChI=1S/C15H21BrO3/c1-11-9-12(5-6-13(11)17)15(2,7-4-8-16)10-14(18)19-3/h5-6,9,17H,4,7-8,10H2,1-3H3
InChIKeyBELGCVPQQBNPLU-UHFFFAOYSA-N
XLogP3.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3-(4-hydroxy-3-methylphenyl)-3-methylhexanoate?
The IUPAC name of methyl 6-bromo-3-(4-hydroxy-3-methylphenyl)-3-methylhexanoate (CID 101223302) is methyl 6-bromo-3-(4-hydroxy-3-methylphenyl)-3-methylhexanoate.
What is the SMILES notation for methyl 6-bromo-3-(4-hydroxy-3-methylphenyl)-3-methylhexanoate?
The canonical SMILES for methyl 6-bromo-3-(4-hydroxy-3-methylphenyl)-3-methylhexanoate is COC(=O)CC(C)(CCCBr)c1ccc(O)c(C)c1.
What is the InChIKey of methyl 6-bromo-3-(4-hydroxy-3-methylphenyl)-3-methylhexanoate?
The InChIKey is BELGCVPQQBNPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-11-9-12(5-6-13(11)17)15(2,7-4-8-16)10-14(18)19-3/h5-6,9,17H,4,7-8,10H2,1-3H3.
What are the key properties of methyl 6-bromo-3-(4-hydroxy-3-methylphenyl)-3-methylhexanoate?
methyl 6-bromo-3-(4-hydroxy-3-methylphenyl)-3-methylhexanoate has a molecular weight of 329.23 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3-(4-hydroxy-3-methylphenyl)-3-methylhexanoate is sourced from PubChem (CID 101223302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).