(Z)-3-chloro-4-hydroxybut-2-enoic acid

C4H5ClO3 — CID 55298794

IUPAC(Z)-3-chloro-4-hydroxybut-2-enoic acid
SMILESO=C(O)/C=C(\Cl)CO
InChIInChI=1S/C4H5ClO3/c5-3(2-6)1-4(7)8/h1,6H,2H2,(H,7,8)/b3-1-
InChIKeyOLXRCCFLSQHHDY-IWQZZHSRSA-N
MW136.53 g/mol
LogP0.19
Rot. Bonds2

About (Z)-3-chloro-4-hydroxybut-2-enoic acid

(Z)-3-chloro-4-hydroxybut-2-enoic acid (PubChem CID 55298794) has the molecular formula C4H5ClO3 and a molecular weight of 136.53 g/mol. Its IUPAC name is (Z)-3-chloro-4-hydroxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-chloro-4-hydroxybut-2-enoic acid
PubChem CID55298794
Molecular FormulaC4H5ClO3
Molecular Weight136.53 g/mol
Exact Mass135.99
IUPAC Name(Z)-3-chloro-4-hydroxybut-2-enoic acid
SMILESO=C(O)/C=C(\Cl)CO
InChIInChI=1S/C4H5ClO3/c5-3(2-6)1-4(7)8/h1,6H,2H2,(H,7,8)/b3-1-
InChIKeyOLXRCCFLSQHHDY-IWQZZHSRSA-N
XLogP0.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.53
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (Z)-3-chloro-4-hydroxybut-2-enoic acid?
The IUPAC name of (Z)-3-chloro-4-hydroxybut-2-enoic acid (CID 55298794) is (Z)-3-chloro-4-hydroxybut-2-enoic acid.
What is the SMILES notation for (Z)-3-chloro-4-hydroxybut-2-enoic acid?
The canonical SMILES for (Z)-3-chloro-4-hydroxybut-2-enoic acid is O=C(O)/C=C(\Cl)CO.
What is the InChIKey of (Z)-3-chloro-4-hydroxybut-2-enoic acid?
The InChIKey is OLXRCCFLSQHHDY-IWQZZHSRSA-N. The full InChI is InChI=1S/C4H5ClO3/c5-3(2-6)1-4(7)8/h1,6H,2H2,(H,7,8)/b3-1-.
What are the key properties of (Z)-3-chloro-4-hydroxybut-2-enoic acid?
(Z)-3-chloro-4-hydroxybut-2-enoic acid has a molecular weight of 136.53 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-4-hydroxybut-2-enoic acid is sourced from PubChem (CID 55298794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).