5-bromo-2,3,4-trimethylpent-2-enoic acid

C8H13BrO2 — CID 173452571

IUPAC5-bromo-2,3,4-trimethylpent-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(C)CBr
InChIInChI=1S/C8H13BrO2/c1-5(4-9)6(2)7(3)8(10)11/h5H,4H2,1-3H3,(H,10,11)
InChIKeyUVURWRKHYJCAHP-UHFFFAOYSA-N
MW221.09 g/mol
LogP2.44
Rot. Bonds3

About 5-bromo-2,3,4-trimethylpent-2-enoic acid

5-bromo-2,3,4-trimethylpent-2-enoic acid (PubChem CID 173452571) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is 5-bromo-2,3,4-trimethylpent-2-enoic acid.

Molecular Properties

Compound Name5-bromo-2,3,4-trimethylpent-2-enoic acid
PubChem CID173452571
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name5-bromo-2,3,4-trimethylpent-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(C)CBr
InChIInChI=1S/C8H13BrO2/c1-5(4-9)6(2)7(3)8(10)11/h5H,4H2,1-3H3,(H,10,11)
InChIKeyUVURWRKHYJCAHP-UHFFFAOYSA-N
XLogP2.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2,3,4-trimethylhex-2-enoic acid
CID 22726174
(Z)-2,3,4-trimethylpent-2-enoic acid
CID 59976239
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
5,6-dihydroxy-2,3-dimethylhept-2-enoic acid
CID 91255749
4-[bis(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991347
propan-2-yl 3-bromo-2-methylpropanoate
CID 12966121
ethyl (2S)-3-bromo-2-methylpropanoate
CID 12730420
zinc methyl (2R)-3-bromo-2-methylpropanoate
CID 175736425
methyl (2S)-3-bromo-2-methylpropanoate;zinc
CID 158954995
5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid
CID 19697270
(Z)-3-hydroxy-2,6-dimethylhept-2-enoic acid
CID 87139174
3-hydroxy-2,6-dimethylhept-2-enoic acid
CID 140576273

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3,4-trimethylpent-2-enoic acid?
The IUPAC name of 5-bromo-2,3,4-trimethylpent-2-enoic acid (CID 173452571) is 5-bromo-2,3,4-trimethylpent-2-enoic acid.
What is the SMILES notation for 5-bromo-2,3,4-trimethylpent-2-enoic acid?
The canonical SMILES for 5-bromo-2,3,4-trimethylpent-2-enoic acid is CC(C(=O)O)=C(C)C(C)CBr.
What is the InChIKey of 5-bromo-2,3,4-trimethylpent-2-enoic acid?
The InChIKey is UVURWRKHYJCAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-5(4-9)6(2)7(3)8(10)11/h5H,4H2,1-3H3,(H,10,11).
What are the key properties of 5-bromo-2,3,4-trimethylpent-2-enoic acid?
5-bromo-2,3,4-trimethylpent-2-enoic acid has a molecular weight of 221.09 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3,4-trimethylpent-2-enoic acid is sourced from PubChem (CID 173452571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).