3-bromo-2,2-dimethylbut-3-enoic acid

C6H9BrO2 — CID 15085715

IUPAC3-bromo-2,2-dimethylbut-3-enoic acid
SMILESC=C(Br)C(C)(C)C(=O)O
InChIInChI=1S/C6H9BrO2/c1-4(7)6(2,3)5(8)9/h1H2,2-3H3,(H,8,9)
InChIKeyCFMHIOOTDJETFI-UHFFFAOYSA-N
MW193.04 g/mol
LogP2.01
Rot. Bonds2

About 3-bromo-2,2-dimethylbut-3-enoic acid

3-bromo-2,2-dimethylbut-3-enoic acid (PubChem CID 15085715) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is 3-bromo-2,2-dimethylbut-3-enoic acid.

Molecular Properties

Compound Name3-bromo-2,2-dimethylbut-3-enoic acid
PubChem CID15085715
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Name3-bromo-2,2-dimethylbut-3-enoic acid
SMILESC=C(Br)C(C)(C)C(=O)O
InChIInChI=1S/C6H9BrO2/c1-4(7)6(2,3)5(8)9/h1H2,2-3H3,(H,8,9)
InChIKeyCFMHIOOTDJETFI-UHFFFAOYSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,2-dimethylbut-3-enoic acid?
The IUPAC name of 3-bromo-2,2-dimethylbut-3-enoic acid (CID 15085715) is 3-bromo-2,2-dimethylbut-3-enoic acid.
What is the SMILES notation for 3-bromo-2,2-dimethylbut-3-enoic acid?
The canonical SMILES for 3-bromo-2,2-dimethylbut-3-enoic acid is C=C(Br)C(C)(C)C(=O)O.
What is the InChIKey of 3-bromo-2,2-dimethylbut-3-enoic acid?
The InChIKey is CFMHIOOTDJETFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO2/c1-4(7)6(2,3)5(8)9/h1H2,2-3H3,(H,8,9).
What are the key properties of 3-bromo-2,2-dimethylbut-3-enoic acid?
3-bromo-2,2-dimethylbut-3-enoic acid has a molecular weight of 193.04 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,2-dimethylbut-3-enoic acid is sourced from PubChem (CID 15085715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).