3-iodo-2-methylbut-2-enoic acid

C5H7IO2 — CID 174595500

IUPAC3-iodo-2-methylbut-2-enoic acid
SMILESCC(I)=C(C)C(=O)O
InChIInChI=1S/C5H7IO2/c1-3(4(2)6)5(7)8/h1-2H3,(H,7,8)
InChIKeyCPQNWTZFKANOAI-UHFFFAOYSA-N
MW226.01 g/mol
LogP1.80
Rot. Bonds1

About 3-iodo-2-methylbut-2-enoic acid

3-iodo-2-methylbut-2-enoic acid (PubChem CID 174595500) has the molecular formula C5H7IO2 and a molecular weight of 226.01 g/mol. Its IUPAC name is 3-iodo-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name3-iodo-2-methylbut-2-enoic acid
PubChem CID174595500
Molecular FormulaC5H7IO2
Molecular Weight226.01 g/mol
Exact Mass225.95
IUPAC Name3-iodo-2-methylbut-2-enoic acid
SMILESCC(I)=C(C)C(=O)O
InChIInChI=1S/C5H7IO2/c1-3(4(2)6)5(7)8/h1-2H3,(H,7,8)
InChIKeyCPQNWTZFKANOAI-UHFFFAOYSA-N
XLogP1.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.01
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride
CID 175588554
carbonic acid;2,3-dimethylbut-2-enoic acid
CID 175072330
3-amino-2-methylbut-2-enoic acid
CID 6713463
(Z)-3-hydroxy-2-methyl-4-oxopent-2-enoic acid
CID 54708928
acetic acid;indigane;λ2-stannane
CID 174961068
C2H6MgO3
CID 45051722
manganese(2+);2-oxopropanoic acid
CID 162367990
acetic acid;λ2-stannane;dihydrochloride
CID 175548694
(E)-2-fluoro-3-methylbut-2-enedioic acid
CID 90022870
buta-1,3-diene;2,3-dimethylbut-2-enedioic acid
CID 173437060
CID 131883821
CID 131883821

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-methylbut-2-enoic acid?
The IUPAC name of 3-iodo-2-methylbut-2-enoic acid (CID 174595500) is 3-iodo-2-methylbut-2-enoic acid.
What is the SMILES notation for 3-iodo-2-methylbut-2-enoic acid?
The canonical SMILES for 3-iodo-2-methylbut-2-enoic acid is CC(I)=C(C)C(=O)O.
What is the InChIKey of 3-iodo-2-methylbut-2-enoic acid?
The InChIKey is CPQNWTZFKANOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7IO2/c1-3(4(2)6)5(7)8/h1-2H3,(H,7,8).
What are the key properties of 3-iodo-2-methylbut-2-enoic acid?
3-iodo-2-methylbut-2-enoic acid has a molecular weight of 226.01 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methylbut-2-enoic acid is sourced from PubChem (CID 174595500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).