2-(2-bromo-4,6-ditert-butylphenoxy)-3-methylbutanoic acid

C19H29BrO3 — CID 20994287

IUPAC2-(2-bromo-4,6-ditert-butylphenoxy)-3-methylbutanoic acid
SMILESCC(C)C(Oc1c(Br)cc(C(C)(C)C)cc1C(C)(C)C)C(=O)O
InChIInChI=1S/C19H29BrO3/c1-11(2)15(17(21)22)23-16-13(19(6,7)8)9-12(10-14(16)20)18(3,4)5/h9-11,15H,1-8H3,(H,21,22)
InChIKeyAIWTYBRYWFJXCF-UHFFFAOYSA-N
MW385.34 g/mol
LogP5.53
Rot. Bonds4

About 2-(2-bromo-4,6-ditert-butylphenoxy)-3-methylbutanoic acid

2-(2-bromo-4,6-ditert-butylphenoxy)-3-methylbutanoic acid (PubChem CID 20994287) has the molecular formula C19H29BrO3 and a molecular weight of 385.34 g/mol. Its IUPAC name is 2-(2-bromo-4,6-ditert-butylphenoxy)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-bromo-4,6-ditert-butylphenoxy)-3-methylbutanoic acid
PubChem CID20994287
Molecular FormulaC19H29BrO3
Molecular Weight385.34 g/mol
Exact Mass384.13
IUPAC Name2-(2-bromo-4,6-ditert-butylphenoxy)-3-methylbutanoic acid
SMILESCC(C)C(Oc1c(Br)cc(C(C)(C)C)cc1C(C)(C)C)C(=O)O
InChIInChI=1S/C19H29BrO3/c1-11(2)15(17(21)22)23-16-13(19(6,7)8)9-12(10-14(16)20)18(3,4)5/h9-11,15H,1-8H3,(H,21,22)
InChIKeyAIWTYBRYWFJXCF-UHFFFAOYSA-N
XLogP5.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.34
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-ditert-butyl-4-propan-2-yloxybenzoic acid
CID 82552893
2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid
CID 20992200
2-(4-bromo-2,3-difluorophenoxy)-3-methylbutanoic acid
CID 138684171
2-(4-carbamoyl-2,6-dimethylphenoxy)-3-methylbutanoic acid
CID 65453721
dihydroxy-bis(2,4,6-tritert-butylphenoxy)silane
CID 101416642
2-(5-bromo-2-methylphenoxy)-3-methylbutanoic acid
CID 107283135
3,5-dibromo-4-propan-2-yloxybenzoic acid
CID 67041563
[2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate
CID 58932015
methyl 2,4,6-tritert-butylbenzoate
CID 5059268
CID 158661910
CID 158661910
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
(E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid
CID 170873208

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,6-ditert-butylphenoxy)-3-methylbutanoic acid?
The IUPAC name of 2-(2-bromo-4,6-ditert-butylphenoxy)-3-methylbutanoic acid (CID 20994287) is 2-(2-bromo-4,6-ditert-butylphenoxy)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2-bromo-4,6-ditert-butylphenoxy)-3-methylbutanoic acid?
The canonical SMILES for 2-(2-bromo-4,6-ditert-butylphenoxy)-3-methylbutanoic acid is CC(C)C(Oc1c(Br)cc(C(C)(C)C)cc1C(C)(C)C)C(=O)O.
What is the InChIKey of 2-(2-bromo-4,6-ditert-butylphenoxy)-3-methylbutanoic acid?
The InChIKey is AIWTYBRYWFJXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrO3/c1-11(2)15(17(21)22)23-16-13(19(6,7)8)9-12(10-14(16)20)18(3,4)5/h9-11,15H,1-8H3,(H,21,22).
What are the key properties of 2-(2-bromo-4,6-ditert-butylphenoxy)-3-methylbutanoic acid?
2-(2-bromo-4,6-ditert-butylphenoxy)-3-methylbutanoic acid has a molecular weight of 385.34 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,6-ditert-butylphenoxy)-3-methylbutanoic acid is sourced from PubChem (CID 20994287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).