ethyl (E)-2-chloro-3-hydroxyprop-2-enoate

C5H7ClO3 — CID 11040870

IUPACethyl (E)-2-chloro-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(Cl)=C\O
InChIInChI=1S/C5H7ClO3/c1-2-9-5(8)4(6)3-7/h3,7H,2H2,1H3/b4-3+
InChIKeyOQIYGSPEMWMAFA-ONEGZZNKSA-N
MW150.56 g/mol
LogP1.19
Rot. Bonds2

About ethyl (E)-2-chloro-3-hydroxyprop-2-enoate

ethyl (E)-2-chloro-3-hydroxyprop-2-enoate (PubChem CID 11040870) has the molecular formula C5H7ClO3 and a molecular weight of 150.56 g/mol. Its IUPAC name is ethyl (E)-2-chloro-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-chloro-3-hydroxyprop-2-enoate
PubChem CID11040870
Molecular FormulaC5H7ClO3
Molecular Weight150.56 g/mol
Exact Mass150.01
IUPAC Nameethyl (E)-2-chloro-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(Cl)=C\O
InChIInChI=1S/C5H7ClO3/c1-2-9-5(8)4(6)3-7/h3,7H,2H2,1H3/b4-3+
InChIKeyOQIYGSPEMWMAFA-ONEGZZNKSA-N
XLogP1.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.56
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-chloro-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (E)-2-chloro-3-hydroxyprop-2-enoate (CID 11040870) is ethyl (E)-2-chloro-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-chloro-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (E)-2-chloro-3-hydroxyprop-2-enoate is CCOC(=O)/C(Cl)=C\O.
What is the InChIKey of ethyl (E)-2-chloro-3-hydroxyprop-2-enoate?
The InChIKey is OQIYGSPEMWMAFA-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H7ClO3/c1-2-9-5(8)4(6)3-7/h3,7H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-2-chloro-3-hydroxyprop-2-enoate?
ethyl (E)-2-chloro-3-hydroxyprop-2-enoate has a molecular weight of 150.56 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-chloro-3-hydroxyprop-2-enoate is sourced from PubChem (CID 11040870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).