3-chloro-2-ethenoxyprop-2-enoic acid

C5H5ClO3 — CID 129245177

IUPAC3-chloro-2-ethenoxyprop-2-enoic acid
SMILESC=COC(=CCl)C(=O)O
InChIInChI=1S/C5H5ClO3/c1-2-9-4(3-6)5(7)8/h2-3H,1H2,(H,7,8)
InChIKeyGOSNSXHBDLVHSW-UHFFFAOYSA-N
MW148.54 g/mol
LogP1.31
Rot. Bonds3

About 3-chloro-2-ethenoxyprop-2-enoic acid

3-chloro-2-ethenoxyprop-2-enoic acid (PubChem CID 129245177) has the molecular formula C5H5ClO3 and a molecular weight of 148.54 g/mol. Its IUPAC name is 3-chloro-2-ethenoxyprop-2-enoic acid.

Molecular Properties

Compound Name3-chloro-2-ethenoxyprop-2-enoic acid
PubChem CID129245177
Molecular FormulaC5H5ClO3
Molecular Weight148.54 g/mol
Exact Mass147.99
IUPAC Name3-chloro-2-ethenoxyprop-2-enoic acid
SMILESC=COC(=CCl)C(=O)O
InChIInChI=1S/C5H5ClO3/c1-2-9-4(3-6)5(7)8/h2-3H,1H2,(H,7,8)
InChIKeyGOSNSXHBDLVHSW-UHFFFAOYSA-N
XLogP1.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.54
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-ethenoxybut-2-enoic acid
CID 142329685
ethenyl hydrogen carbonate;methane
CID 175034349
3-ethenoxy-2-methylbut-2-enoic acid
CID 173002780
bis(ethenyl) carbonate;ethene
CID 87073622
carbonofluoridic acid;ethenyl carbonofluoridate
CID 175081122
ethenyl carbonochloridate;methane;dihydrochloride
CID 174491534
ethenyl 3-chloro-2-(1-chloroethenyl)but-3-enoate
CID 174935950
methyl (Z)-2-ethenoxybut-2-enoate
CID 143080515
4-ethenoxy-2-methylhexa-1,4-dien-3-one
CID 123413127
ethenyl acetate
CID 7904
2,2-dichloroacetic acid;ethenyl acetate
CID 159202527
4-ethenoxy-2-methylhex-4-en-3-one
CID 90754214

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-ethenoxyprop-2-enoic acid?
The IUPAC name of 3-chloro-2-ethenoxyprop-2-enoic acid (CID 129245177) is 3-chloro-2-ethenoxyprop-2-enoic acid.
What is the SMILES notation for 3-chloro-2-ethenoxyprop-2-enoic acid?
The canonical SMILES for 3-chloro-2-ethenoxyprop-2-enoic acid is C=COC(=CCl)C(=O)O.
What is the InChIKey of 3-chloro-2-ethenoxyprop-2-enoic acid?
The InChIKey is GOSNSXHBDLVHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClO3/c1-2-9-4(3-6)5(7)8/h2-3H,1H2,(H,7,8).
What are the key properties of 3-chloro-2-ethenoxyprop-2-enoic acid?
3-chloro-2-ethenoxyprop-2-enoic acid has a molecular weight of 148.54 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-ethenoxyprop-2-enoic acid is sourced from PubChem (CID 129245177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).