(E)-2-chlorobut-2-enoic acid

C4H5ClO2 — CID 5354132

IUPAC(E)-2-chlorobut-2-enoic acid
SMILESC/C=C(/Cl)C(=O)O
InChIInChI=1S/C4H5ClO2/c1-2-3(5)4(6)7/h2H,1H3,(H,6,7)/b3-2+
InChIKeyWMDBQMYVAIBBDH-NSCUHMNNSA-N
MW120.53 g/mol
LogP1.21
Rot. Bonds1

About (E)-2-chlorobut-2-enoic acid

(E)-2-chlorobut-2-enoic acid (PubChem CID 5354132) has the molecular formula C4H5ClO2 and a molecular weight of 120.53 g/mol. Its IUPAC name is (E)-2-chlorobut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-chlorobut-2-enoic acid
PubChem CID5354132
Molecular FormulaC4H5ClO2
Molecular Weight120.53 g/mol
Exact Mass120.00
IUPAC Name(E)-2-chlorobut-2-enoic acid
SMILESC/C=C(/Cl)C(=O)O
InChIInChI=1S/C4H5ClO2/c1-2-3(5)4(6)7/h2H,1H3,(H,6,7)/b3-2+
InChIKeyWMDBQMYVAIBBDH-NSCUHMNNSA-N
XLogP1.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.53
LogP ≤ 51.21
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 (E)-2-chlorobut-2-enoic acid?
The IUPAC name of (E)-2-chlorobut-2-enoic acid (CID 5354132) is (E)-2-chlorobut-2-enoic acid.
What is the SMILES notation for (E)-2-chlorobut-2-enoic acid?
The canonical SMILES for (E)-2-chlorobut-2-enoic acid is C/C=C(/Cl)C(=O)O.
What is the InChIKey of (E)-2-chlorobut-2-enoic acid?
The InChIKey is WMDBQMYVAIBBDH-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H5ClO2/c1-2-3(5)4(6)7/h2H,1H3,(H,6,7)/b3-2+.
What are the key properties of (E)-2-chlorobut-2-enoic acid?
(E)-2-chlorobut-2-enoic acid has a molecular weight of 120.53 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chlorobut-2-enoic acid is sourced from PubChem (CID 5354132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).