pent-2-en-4-ynyl 2,2-dichloroacetate

C7H6Cl2O2 — CID 531232

IUPACpent-2-en-4-ynyl 2,2-dichloroacetate
SMILESC#CC=CCOC(=O)C(Cl)Cl
InChIInChI=1S/C7H6Cl2O2/c1-2-3-4-5-11-7(10)6(8)9/h1,3-4,6H,5H2
InChIKeyNNFFABBXUJXUSY-UHFFFAOYSA-N
MW193.03 g/mol
LogP1.52
Rot. Bonds3

About pent-2-en-4-ynyl 2,2-dichloroacetate

pent-2-en-4-ynyl 2,2-dichloroacetate (PubChem CID 531232) has the molecular formula C7H6Cl2O2 and a molecular weight of 193.03 g/mol. Its IUPAC name is pent-2-en-4-ynyl 2,2-dichloroacetate.

Molecular Properties

Compound Namepent-2-en-4-ynyl 2,2-dichloroacetate
PubChem CID531232
Molecular FormulaC7H6Cl2O2
Molecular Weight193.03 g/mol
Exact Mass191.97
IUPAC Namepent-2-en-4-ynyl 2,2-dichloroacetate
SMILESC#CC=CCOC(=O)C(Cl)Cl
InChIInChI=1S/C7H6Cl2O2/c1-2-3-4-5-11-7(10)6(8)9/h1,3-4,6H,5H2
InChIKeyNNFFABBXUJXUSY-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.03
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pent-2-en-4-ynyl 2,2-dichloroacetate?
The IUPAC name of pent-2-en-4-ynyl 2,2-dichloroacetate (CID 531232) is pent-2-en-4-ynyl 2,2-dichloroacetate.
What is the SMILES notation for pent-2-en-4-ynyl 2,2-dichloroacetate?
The canonical SMILES for pent-2-en-4-ynyl 2,2-dichloroacetate is C#CC=CCOC(=O)C(Cl)Cl.
What is the InChIKey of pent-2-en-4-ynyl 2,2-dichloroacetate?
The InChIKey is NNFFABBXUJXUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2O2/c1-2-3-4-5-11-7(10)6(8)9/h1,3-4,6H,5H2.
What are the key properties of pent-2-en-4-ynyl 2,2-dichloroacetate?
pent-2-en-4-ynyl 2,2-dichloroacetate has a molecular weight of 193.03 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 pent-2-en-4-ynyl 2,2-dichloroacetate is sourced from PubChem (CID 531232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).