2-chloro-3-methylbut-2-enoic acid

C5H7ClO2 — CID 12924511

IUPAC2-chloro-3-methylbut-2-enoic acid
SMILESCC(C)=C(Cl)C(=O)O
InChIInChI=1S/C5H7ClO2/c1-3(2)4(6)5(7)8/h1-2H3,(H,7,8)
InChIKeyMEDYELRPZXRBMU-UHFFFAOYSA-N
MW134.56 g/mol
LogP1.60
Rot. Bonds1

About 2-chloro-3-methylbut-2-enoic acid

2-chloro-3-methylbut-2-enoic acid (PubChem CID 12924511) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is 2-chloro-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name2-chloro-3-methylbut-2-enoic acid
PubChem CID12924511
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Name2-chloro-3-methylbut-2-enoic acid
SMILESCC(C)=C(Cl)C(=O)O
InChIInChI=1S/C5H7ClO2/c1-3(2)4(6)5(7)8/h1-2H3,(H,7,8)
InChIKeyMEDYELRPZXRBMU-UHFFFAOYSA-N
XLogP1.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.56
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methylbut-2-enoic acid?
The IUPAC name of 2-chloro-3-methylbut-2-enoic acid (CID 12924511) is 2-chloro-3-methylbut-2-enoic acid.
What is the SMILES notation for 2-chloro-3-methylbut-2-enoic acid?
The canonical SMILES for 2-chloro-3-methylbut-2-enoic acid is CC(C)=C(Cl)C(=O)O.
What is the InChIKey of 2-chloro-3-methylbut-2-enoic acid?
The InChIKey is MEDYELRPZXRBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-3(2)4(6)5(7)8/h1-2H3,(H,7,8).
What are the key properties of 2-chloro-3-methylbut-2-enoic acid?
2-chloro-3-methylbut-2-enoic acid has a molecular weight of 134.56 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methylbut-2-enoic acid is sourced from PubChem (CID 12924511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).