prop-2-enyl 2,2-dichloroacetate

C5H6Cl2O2 — CID 520496

IUPACprop-2-enyl 2,2-dichloroacetate
SMILESC=CCOC(=O)C(Cl)Cl
InChIInChI=1S/C5H6Cl2O2/c1-2-3-9-5(8)4(6)7/h2,4H,1,3H2
InChIKeyUJUPTENXDPFFDP-UHFFFAOYSA-N
MW169.01 g/mol
LogP1.52
Rot. Bonds3

About prop-2-enyl 2,2-dichloroacetate

prop-2-enyl 2,2-dichloroacetate (PubChem CID 520496) has the molecular formula C5H6Cl2O2 and a molecular weight of 169.01 g/mol. Its IUPAC name is prop-2-enyl 2,2-dichloroacetate.

Molecular Properties

Compound Nameprop-2-enyl 2,2-dichloroacetate
PubChem CID520496
Molecular FormulaC5H6Cl2O2
Molecular Weight169.01 g/mol
Exact Mass167.97
IUPAC Nameprop-2-enyl 2,2-dichloroacetate
SMILESC=CCOC(=O)C(Cl)Cl
InChIInChI=1S/C5H6Cl2O2/c1-2-3-9-5(8)4(6)7/h2,4H,1,3H2
InChIKeyUJUPTENXDPFFDP-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.01
LogP ≤ 51.52
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 prop-2-enyl 2,2-dichloroacetate?
The IUPAC name of prop-2-enyl 2,2-dichloroacetate (CID 520496) is prop-2-enyl 2,2-dichloroacetate.
What is the SMILES notation for prop-2-enyl 2,2-dichloroacetate?
The canonical SMILES for prop-2-enyl 2,2-dichloroacetate is C=CCOC(=O)C(Cl)Cl.
What is the InChIKey of prop-2-enyl 2,2-dichloroacetate?
The InChIKey is UJUPTENXDPFFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl2O2/c1-2-3-9-5(8)4(6)7/h2,4H,1,3H2.
What are the key properties of prop-2-enyl 2,2-dichloroacetate?
prop-2-enyl 2,2-dichloroacetate has a molecular weight of 169.01 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2,2-dichloroacetate is sourced from PubChem (CID 520496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).