3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C20H31BrO3 — CID 172554601

IUPAC3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCCCBr)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H31BrO3/c1-19(2,3)15-12-14(8-9-17(22)24-11-7-10-21)13-16(18(15)23)20(4,5)6/h12-13,23H,7-11H2,1-6H3
InChIKeyZIUHINNYUWAMMR-UHFFFAOYSA-N
MW399.37 g/mol
LogP5.25
Rot. Bonds6

About 3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 172554601) has the molecular formula C20H31BrO3 and a molecular weight of 399.37 g/mol. Its IUPAC name is 3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID172554601
Molecular FormulaC20H31BrO3
Molecular Weight399.37 g/mol
Exact Mass398.15
IUPAC Name3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCCCBr)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H31BrO3/c1-19(2,3)15-12-14(8-9-17(22)24-11-7-10-21)13-16(18(15)23)20(4,5)6/h12-13,23H,7-11H2,1-6H3
InChIKeyZIUHINNYUWAMMR-UHFFFAOYSA-N
XLogP5.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.37
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
3-[[2-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]propylamino]-2-oxoacetyl]amino]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 21318532
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 129256624
6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate
CID 155300720
6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-nitrosophenyl)propanoate
CID 142899910
methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate
CID 166737137
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]decyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159472102
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159586009
6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)propanoate
CID 88894568

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of 3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 172554601) is 3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for 3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for 3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)OCCCBr)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is ZIUHINNYUWAMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrO3/c1-19(2,3)15-12-14(8-9-17(22)24-11-7-10-21)13-16(18(15)23)20(4,5)6/h12-13,23H,7-11H2,1-6H3.
What are the key properties of 3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 399.37 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 172554601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).