(E)-2,3-dichloro-4-hydroxybut-2-enoic acid

C4H4Cl2O3 — CID 175402057

IUPAC(E)-2,3-dichloro-4-hydroxybut-2-enoic acid
SMILESO=C(O)/C(Cl)=C(\Cl)CO
InChIInChI=1S/C4H4Cl2O3/c5-2(1-7)3(6)4(8)9/h7H,1H2,(H,8,9)/b3-2+
InChIKeySFJRNQRMOVSEOI-NSCUHMNNSA-N
MW170.98 g/mol
LogP0.75
Rot. Bonds2

About (E)-2,3-dichloro-4-hydroxybut-2-enoic acid

(E)-2,3-dichloro-4-hydroxybut-2-enoic acid (PubChem CID 175402057) has the molecular formula C4H4Cl2O3 and a molecular weight of 170.98 g/mol. Its IUPAC name is (E)-2,3-dichloro-4-hydroxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-2,3-dichloro-4-hydroxybut-2-enoic acid
PubChem CID175402057
Molecular FormulaC4H4Cl2O3
Molecular Weight170.98 g/mol
Exact Mass169.95
IUPAC Name(E)-2,3-dichloro-4-hydroxybut-2-enoic acid
SMILESO=C(O)/C(Cl)=C(\Cl)CO
InChIInChI=1S/C4H4Cl2O3/c5-2(1-7)3(6)4(8)9/h7H,1H2,(H,8,9)/b3-2+
InChIKeySFJRNQRMOVSEOI-NSCUHMNNSA-N
XLogP0.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.98
LogP ≤ 50.75
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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Related Compounds

Mucochloric Acid
CID 2771871
2,3-Dichloro-4-oxobut-2-enoic acid
CID 2723706
2,3-Dichloro-4-oxo-but-2-enoic acid
CID 66601
(2E)-2,3-dichlorobut-2-enoic acid
CID 642036
2,3-Dichloro-2-butenoic acid
CID 54317520
(2Z)-2,3-dichlorobut-2-enoic acid
CID 642037
chloro-[(E)-3-chloro-4-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]mercury
CID 13032260
(Z)-2,3-dichloro-4-oxobut-2-enoic acid;oxaldehyde
CID 20344712
(Z)-3-chloro-4-hydroxybut-2-enoic acid
CID 55298794
3-Chloro-4-hydroxybut-2-enoic acid
CID 76225180
2-Chloro-4-hydroxybut-2-enoic acid
CID 76225643
CID 88060758
CID 88060758

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dichloro-4-hydroxybut-2-enoic acid?
The IUPAC name of (E)-2,3-dichloro-4-hydroxybut-2-enoic acid (CID 175402057) is (E)-2,3-dichloro-4-hydroxybut-2-enoic acid.
What is the SMILES notation for (E)-2,3-dichloro-4-hydroxybut-2-enoic acid?
The canonical SMILES for (E)-2,3-dichloro-4-hydroxybut-2-enoic acid is O=C(O)/C(Cl)=C(\Cl)CO.
What is the InChIKey of (E)-2,3-dichloro-4-hydroxybut-2-enoic acid?
The InChIKey is SFJRNQRMOVSEOI-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H4Cl2O3/c5-2(1-7)3(6)4(8)9/h7H,1H2,(H,8,9)/b3-2+.
What are the key properties of (E)-2,3-dichloro-4-hydroxybut-2-enoic acid?
(E)-2,3-dichloro-4-hydroxybut-2-enoic acid has a molecular weight of 170.98 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dichloro-4-hydroxybut-2-enoic acid is sourced from PubChem (CID 175402057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).