ethyl (Z)-3-chloro-4-hydroxybut-2-enoate

C6H9ClO3 — CID 10702187

IUPACethyl (Z)-3-chloro-4-hydroxybut-2-enoate
SMILESCCOC(=O)/C=C(\Cl)CO
InChIInChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(7)4-8/h3,8H,2,4H2,1H3/b5-3-
InChIKeyQWDYRAHIIGPQQG-HYXAFXHYSA-N
MW164.59 g/mol
LogP0.66
Rot. Bonds3

About ethyl (Z)-3-chloro-4-hydroxybut-2-enoate

ethyl (Z)-3-chloro-4-hydroxybut-2-enoate (PubChem CID 10702187) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is ethyl (Z)-3-chloro-4-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-chloro-4-hydroxybut-2-enoate
PubChem CID10702187
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Nameethyl (Z)-3-chloro-4-hydroxybut-2-enoate
SMILESCCOC(=O)/C=C(\Cl)CO
InChIInChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(7)4-8/h3,8H,2,4H2,1H3/b5-3-
InChIKeyQWDYRAHIIGPQQG-HYXAFXHYSA-N
XLogP0.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxybut-2-enoate
CID 54692957
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
copper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate
CID 58773958
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl 3-amino-4,4,4-trichlorobut-2-enoate
CID 73183108
ethyl 3-carbamoyl-4-oxopent-2-enoate
CID 76529992
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethanol;ethyl 2-oxoacetate
CID 160797373
ethyl 3-(chloromethyl)-4-fluorobut-2-enoate
CID 54380076
ethyl 3-amino-3-(hydroxyamino)prop-2-enoate
CID 170922879
ethyl (Z)-3-bromo-3-fluoroprop-2-enoate
CID 15497380

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-chloro-4-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-3-chloro-4-hydroxybut-2-enoate (CID 10702187) is ethyl (Z)-3-chloro-4-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-chloro-4-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-3-chloro-4-hydroxybut-2-enoate is CCOC(=O)/C=C(\Cl)CO.
What is the InChIKey of ethyl (Z)-3-chloro-4-hydroxybut-2-enoate?
The InChIKey is QWDYRAHIIGPQQG-HYXAFXHYSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(7)4-8/h3,8H,2,4H2,1H3/b5-3-.
What are the key properties of ethyl (Z)-3-chloro-4-hydroxybut-2-enoate?
ethyl (Z)-3-chloro-4-hydroxybut-2-enoate has a molecular weight of 164.59 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-chloro-4-hydroxybut-2-enoate is sourced from PubChem (CID 10702187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).