methyl 4-(4-bromo-3-hydroxyphenyl)-4-methylpentanoate

C13H17BrO3 — CID 59204427

IUPACmethyl 4-(4-bromo-3-hydroxyphenyl)-4-methylpentanoate
SMILESCOC(=O)CCC(C)(C)c1ccc(Br)c(O)c1
InChIInChI=1S/C13H17BrO3/c1-13(2,7-6-12(16)17-3)9-4-5-10(14)11(15)8-9/h4-5,8,15H,6-7H2,1-3H3
InChIKeyABAPIJNACVRFON-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.39
Rot. Bonds4

About methyl 4-(4-bromo-3-hydroxyphenyl)-4-methylpentanoate

methyl 4-(4-bromo-3-hydroxyphenyl)-4-methylpentanoate (PubChem CID 59204427) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is methyl 4-(4-bromo-3-hydroxyphenyl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-3-hydroxyphenyl)-4-methylpentanoate
PubChem CID59204427
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Namemethyl 4-(4-bromo-3-hydroxyphenyl)-4-methylpentanoate
SMILESCOC(=O)CCC(C)(C)c1ccc(Br)c(O)c1
InChIInChI=1S/C13H17BrO3/c1-13(2,7-6-12(16)17-3)9-4-5-10(14)11(15)8-9/h4-5,8,15H,6-7H2,1-3H3
InChIKeyABAPIJNACVRFON-UHFFFAOYSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-(4-bromo-3-hydroxyphenyl)-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-3-hydroxyphenyl)-4-methylpentanoate?
The IUPAC name of methyl 4-(4-bromo-3-hydroxyphenyl)-4-methylpentanoate (CID 59204427) is methyl 4-(4-bromo-3-hydroxyphenyl)-4-methylpentanoate.
What is the SMILES notation for methyl 4-(4-bromo-3-hydroxyphenyl)-4-methylpentanoate?
The canonical SMILES for methyl 4-(4-bromo-3-hydroxyphenyl)-4-methylpentanoate is COC(=O)CCC(C)(C)c1ccc(Br)c(O)c1.
What is the InChIKey of methyl 4-(4-bromo-3-hydroxyphenyl)-4-methylpentanoate?
The InChIKey is ABAPIJNACVRFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-13(2,7-6-12(16)17-3)9-4-5-10(14)11(15)8-9/h4-5,8,15H,6-7H2,1-3H3.
What are the key properties of methyl 4-(4-bromo-3-hydroxyphenyl)-4-methylpentanoate?
methyl 4-(4-bromo-3-hydroxyphenyl)-4-methylpentanoate has a molecular weight of 301.18 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-3-hydroxyphenyl)-4-methylpentanoate is sourced from PubChem (CID 59204427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).