pent-4-enyl 2,2-dichloroacetate

C7H10Cl2O2 — CID 527600

IUPACpent-4-enyl 2,2-dichloroacetate
SMILESC=CCCCOC(=O)C(Cl)Cl
InChIInChI=1S/C7H10Cl2O2/c1-2-3-4-5-11-7(10)6(8)9/h2,6H,1,3-5H2
InChIKeyKWMRRMPMLGGEDX-UHFFFAOYSA-N
MW197.06 g/mol
LogP2.30
Rot. Bonds5

About pent-4-enyl 2,2-dichloroacetate

pent-4-enyl 2,2-dichloroacetate (PubChem CID 527600) has the molecular formula C7H10Cl2O2 and a molecular weight of 197.06 g/mol. Its IUPAC name is pent-4-enyl 2,2-dichloroacetate.

Molecular Properties

Compound Namepent-4-enyl 2,2-dichloroacetate
PubChem CID527600
Molecular FormulaC7H10Cl2O2
Molecular Weight197.06 g/mol
Exact Mass196.01
IUPAC Namepent-4-enyl 2,2-dichloroacetate
SMILESC=CCCCOC(=O)C(Cl)Cl
InChIInChI=1S/C7H10Cl2O2/c1-2-3-4-5-11-7(10)6(8)9/h2,6H,1,3-5H2
InChIKeyKWMRRMPMLGGEDX-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.06
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 pent-4-enyl 2,2-dichloroacetate?
The IUPAC name of pent-4-enyl 2,2-dichloroacetate (CID 527600) is pent-4-enyl 2,2-dichloroacetate.
What is the SMILES notation for pent-4-enyl 2,2-dichloroacetate?
The canonical SMILES for pent-4-enyl 2,2-dichloroacetate is C=CCCCOC(=O)C(Cl)Cl.
What is the InChIKey of pent-4-enyl 2,2-dichloroacetate?
The InChIKey is KWMRRMPMLGGEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl2O2/c1-2-3-4-5-11-7(10)6(8)9/h2,6H,1,3-5H2.
What are the key properties of pent-4-enyl 2,2-dichloroacetate?
pent-4-enyl 2,2-dichloroacetate has a molecular weight of 197.06 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl 2,2-dichloroacetate is sourced from PubChem (CID 527600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).