ethyl (2R)-2-(2-chloroethyl)but-3-enoate

C8H13ClO2 — CID 166839718

IUPACethyl (2R)-2-(2-chloroethyl)but-3-enoate
SMILESC=C[C@@H](CCCl)C(=O)OCC
InChIInChI=1S/C8H13ClO2/c1-3-7(5-6-9)8(10)11-4-2/h3,7H,1,4-6H2,2H3/t7-/m0/s1
InChIKeyXQPRSOCUUPJWII-ZETCQYMHSA-N
MW176.64 g/mol
LogP1.98
Rot. Bonds5

About ethyl (2R)-2-(2-chloroethyl)but-3-enoate

ethyl (2R)-2-(2-chloroethyl)but-3-enoate (PubChem CID 166839718) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is ethyl (2R)-2-(2-chloroethyl)but-3-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-(2-chloroethyl)but-3-enoate
PubChem CID166839718
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Nameethyl (2R)-2-(2-chloroethyl)but-3-enoate
SMILESC=C[C@@H](CCCl)C(=O)OCC
InChIInChI=1S/C8H13ClO2/c1-3-7(5-6-9)8(10)11-4-2/h3,7H,1,4-6H2,2H3/t7-/m0/s1
InChIKeyXQPRSOCUUPJWII-ZETCQYMHSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(2-chloroethyl)but-3-enoate?
The IUPAC name of ethyl (2R)-2-(2-chloroethyl)but-3-enoate (CID 166839718) is ethyl (2R)-2-(2-chloroethyl)but-3-enoate.
What is the SMILES notation for ethyl (2R)-2-(2-chloroethyl)but-3-enoate?
The canonical SMILES for ethyl (2R)-2-(2-chloroethyl)but-3-enoate is C=C[C@@H](CCCl)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-(2-chloroethyl)but-3-enoate?
The InChIKey is XQPRSOCUUPJWII-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-3-7(5-6-9)8(10)11-4-2/h3,7H,1,4-6H2,2H3/t7-/m0/s1.
What are the key properties of ethyl (2R)-2-(2-chloroethyl)but-3-enoate?
ethyl (2R)-2-(2-chloroethyl)but-3-enoate has a molecular weight of 176.64 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(2-chloroethyl)but-3-enoate is sourced from PubChem (CID 166839718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).