3-bromo-4-propan-2-yloxyphthalic acid

C11H11BrO5 — CID 141027312

IUPAC3-bromo-4-propan-2-yloxyphthalic acid
SMILESCC(C)Oc1ccc(C(=O)O)c(C(=O)O)c1Br
InChIInChI=1S/C11H11BrO5/c1-5(2)17-7-4-3-6(10(13)14)8(9(7)12)11(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)
InChIKeyMXKUTCWERBIWJT-UHFFFAOYSA-N
MW303.11 g/mol
LogP2.63
Rot. Bonds4

About 3-bromo-4-propan-2-yloxyphthalic acid

3-bromo-4-propan-2-yloxyphthalic acid (PubChem CID 141027312) has the molecular formula C11H11BrO5 and a molecular weight of 303.11 g/mol. Its IUPAC name is 3-bromo-4-propan-2-yloxyphthalic acid.

Molecular Properties

Compound Name3-bromo-4-propan-2-yloxyphthalic acid
PubChem CID141027312
Molecular FormulaC11H11BrO5
Molecular Weight303.11 g/mol
Exact Mass301.98
IUPAC Name3-bromo-4-propan-2-yloxyphthalic acid
SMILESCC(C)Oc1ccc(C(=O)O)c(C(=O)O)c1Br
InChIInChI=1S/C11H11BrO5/c1-5(2)17-7-4-3-6(10(13)14)8(9(7)12)11(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)
InChIKeyMXKUTCWERBIWJT-UHFFFAOYSA-N
XLogP2.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 141027302
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5-phenyl-2-propan-2-yloxybenzoic acid
CID 83969126
carbonic acid;bis(2-propan-2-yloxybenzoic acid)
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4-propan-2-yl-2-propan-2-yloxybenzoic acid
CID 164827443
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
2-bromo-1,3-di(propan-2-yloxy)benzene
CID 102493711
4-acetylbenzene-1,2,3-tricarboxylic acid
CID 57156687
2-ethoxy-5-propan-2-yloxybenzoic acid
CID 152600647
2-chloro-6-propan-2-yloxybenzoic acid
CID 28604889
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
5-bromo-2-propan-2-yloxybenzamide
CID 17052192

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-propan-2-yloxyphthalic acid?
The IUPAC name of 3-bromo-4-propan-2-yloxyphthalic acid (CID 141027312) is 3-bromo-4-propan-2-yloxyphthalic acid.
What is the SMILES notation for 3-bromo-4-propan-2-yloxyphthalic acid?
The canonical SMILES for 3-bromo-4-propan-2-yloxyphthalic acid is CC(C)Oc1ccc(C(=O)O)c(C(=O)O)c1Br.
What is the InChIKey of 3-bromo-4-propan-2-yloxyphthalic acid?
The InChIKey is MXKUTCWERBIWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO5/c1-5(2)17-7-4-3-6(10(13)14)8(9(7)12)11(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-bromo-4-propan-2-yloxyphthalic acid?
3-bromo-4-propan-2-yloxyphthalic acid has a molecular weight of 303.11 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-propan-2-yloxyphthalic acid is sourced from PubChem (CID 141027312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).