ethyl 2-chloro-2-hydroxybut-3-enoate

C6H9ClO3 — CID 139833562

IUPACethyl 2-chloro-2-hydroxybut-3-enoate
SMILESC=CC(O)(Cl)C(=O)OCC
InChIInChI=1S/C6H9ClO3/c1-3-6(7,9)5(8)10-4-2/h3,9H,1,4H2,2H3
InChIKeyCPQDHWLNKRLUAM-UHFFFAOYSA-N
MW164.59 g/mol
LogP0.66
Rot. Bonds3

About ethyl 2-chloro-2-hydroxybut-3-enoate

ethyl 2-chloro-2-hydroxybut-3-enoate (PubChem CID 139833562) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is ethyl 2-chloro-2-hydroxybut-3-enoate.

Molecular Properties

Compound Nameethyl 2-chloro-2-hydroxybut-3-enoate
PubChem CID139833562
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Nameethyl 2-chloro-2-hydroxybut-3-enoate
SMILESC=CC(O)(Cl)C(=O)OCC
InChIInChI=1S/C6H9ClO3/c1-3-6(7,9)5(8)10-4-2/h3,9H,1,4H2,2H3
InChIKeyCPQDHWLNKRLUAM-UHFFFAOYSA-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-chloro-2-formylpropanedioate
CID 13315764
ethyl 2-fluoro-2-phosphanylbut-3-enoate
CID 126490595
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CID 11264895
ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 174945100
ethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate
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diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 10837297
ethyl 2-ethenyl-2,5,5-trimethylhexanoate
CID 102638995
ethyl 2-(ethylamino)-2-methylbut-3-enoate
CID 123159457
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
ethyl 2-hydroxy-2-prop-2-enoyloxypropanoate
CID 90238503
1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-hydroxybut-3-enoate?
The IUPAC name of ethyl 2-chloro-2-hydroxybut-3-enoate (CID 139833562) is ethyl 2-chloro-2-hydroxybut-3-enoate.
What is the SMILES notation for ethyl 2-chloro-2-hydroxybut-3-enoate?
The canonical SMILES for ethyl 2-chloro-2-hydroxybut-3-enoate is C=CC(O)(Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-chloro-2-hydroxybut-3-enoate?
The InChIKey is CPQDHWLNKRLUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-3-6(7,9)5(8)10-4-2/h3,9H,1,4H2,2H3.
What are the key properties of ethyl 2-chloro-2-hydroxybut-3-enoate?
ethyl 2-chloro-2-hydroxybut-3-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 2-chloro-2-hydroxybut-3-enoate is sourced from PubChem (CID 139833562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).