4-bromo-2-(hydroxymethyl)-5-methylphenol;5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoic acid;2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate

C53H80Br3ClO12 — CID 165111040

IUPAC4-bromo-2-(hydroxymethyl)-5-methylphenol;5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoic acid;2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate
SMILESCC(C)COC(=O)C(C)(C)CCCCl.Cc1cc(O)c(CO)cc1Br.Cc1cc(OCCCC(C)(C)C(=O)O)c(CO)cc1Br.Cc1cc(OCCCC(C)(C)C(=O)OCC(C)C)c(CO)cc1Br
InChIInChI=1S/C19H29BrO4.C15H21BrO4.C11H21ClO2.C8H9BrO2/c1-13(2)12-24-18(22)19(4,5)7-6-8-23-17-9-14(3)16(20)10-15(17)11-21;1-10-7-13(11(9-17)8-12(10)16)20-6-4-5-15(2,3)14(18)19;1-9(2)8-14-10(13)11(3,4)6-5-7-12;1-5-2-8(11)6(4-10)3-7(5)9/h9-10,13,21H,6-8,11-12H2,1-5H3;7-8,17H,4-6,9H2,1-3H3,(H,18,19);9H,5-8H2,1-4H3;2-3,10-11H,4H2,1H3
InChIKeyZYJOUDVLUGJMKA-UHFFFAOYSA-N
MW1184.38 g/mol
LogP13.34
Rot. Bonds23

About 4-bromo-2-(hydroxymethyl)-5-methylphenol;5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoic acid;2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate

4-bromo-2-(hydroxymethyl)-5-methylphenol;5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoic acid;2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate (PubChem CID 165111040) has the molecular formula C53H80Br3ClO12 and a molecular weight of 1184.38 g/mol. Its IUPAC name is 4-bromo-2-(hydroxymethyl)-5-methylphenol;5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoic acid;2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate.

Molecular Properties

Compound Name4-bromo-2-(hydroxymethyl)-5-methylphenol;5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoic acid;2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate
PubChem CID165111040
Molecular FormulaC53H80Br3ClO12
Molecular Weight1184.38 g/mol
Exact Mass1180.29
IUPAC Name4-bromo-2-(hydroxymethyl)-5-methylphenol;5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoic acid;2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate
SMILESCC(C)COC(=O)C(C)(C)CCCCl.Cc1cc(O)c(CO)cc1Br.Cc1cc(OCCCC(C)(C)C(=O)O)c(CO)cc1Br.Cc1cc(OCCCC(C)(C)C(=O)OCC(C)C)c(CO)cc1Br
InChIInChI=1S/C19H29BrO4.C15H21BrO4.C11H21ClO2.C8H9BrO2/c1-13(2)12-24-18(22)19(4,5)7-6-8-23-17-9-14(3)16(20)10-15(17)11-21;1-10-7-13(11(9-17)8-12(10)16)20-6-4-5-15(2,3)14(18)19;1-9(2)8-14-10(13)11(3,4)6-5-7-12;1-5-2-8(11)6(4-10)3-7(5)9/h9-10,13,21H,6-8,11-12H2,1-5H3;7-8,17H,4-6,9H2,1-3H3,(H,18,19);9H,5-8H2,1-4H3;2-3,10-11H,4H2,1H3
InChIKeyZYJOUDVLUGJMKA-UHFFFAOYSA-N
XLogP13.34
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.38
LogP ≤ 513.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-bromo-2-(hydroxymethyl)-5-methylphenol;5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoic acid;2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(hydroxymethyl)-5-methylphenol;5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoic acid;2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?
The IUPAC name of 4-bromo-2-(hydroxymethyl)-5-methylphenol;5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoic acid;2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate (CID 165111040) is 4-bromo-2-(hydroxymethyl)-5-methylphenol;5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoic acid;2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate.
What is the SMILES notation for 4-bromo-2-(hydroxymethyl)-5-methylphenol;5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoic acid;2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?
The canonical SMILES for 4-bromo-2-(hydroxymethyl)-5-methylphenol;5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoic acid;2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate is CC(C)COC(=O)C(C)(C)CCCCl.Cc1cc(O)c(CO)cc1Br.Cc1cc(OCCCC(C)(C)C(=O)O)c(CO)cc1Br.Cc1cc(OCCCC(C)(C)C(=O)OCC(C)C)c(CO)cc1Br.
What is the InChIKey of 4-bromo-2-(hydroxymethyl)-5-methylphenol;5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoic acid;2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?
The InChIKey is ZYJOUDVLUGJMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrO4.C15H21BrO4.C11H21ClO2.C8H9BrO2/c1-13(2)12-24-18(22)19(4,5)7-6-8-23-17-9-14(3)16(20)10-15(17)11-21;1-10-7-13(11(9-17)8-12(10)16)20-6-4-5-15(2,3)14(18)19;1-9(2)8-14-10(13)11(3,4)6-5-7-12;1-5-2-8(11)6(4-10)3-7(5)9/h9-10,13,21H,6-8,11-12H2,1-5H3;7-8,17H,4-6,9H2,1-3H3,(H,18,19);9H,5-8H2,1-4H3;2-3,10-11H,4H2,1H3.
What are the key properties of 4-bromo-2-(hydroxymethyl)-5-methylphenol;5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoic acid;2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?
4-bromo-2-(hydroxymethyl)-5-methylphenol;5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoic acid;2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate has a molecular weight of 1184.38 g/mol, XLogP of 13.34, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(hydroxymethyl)-5-methylphenol;5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoic acid;2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate is sourced from PubChem (CID 165111040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).