but-3-enyl 2,2-dichloroacetate

C6H8Cl2O2 — CID 527593

IUPACbut-3-enyl 2,2-dichloroacetate
SMILESC=CCCOC(=O)C(Cl)Cl
InChIInChI=1S/C6H8Cl2O2/c1-2-3-4-10-6(9)5(7)8/h2,5H,1,3-4H2
InChIKeyUHMUQRQTBDMYQV-UHFFFAOYSA-N
MW183.03 g/mol
LogP1.91
Rot. Bonds4

About but-3-enyl 2,2-dichloroacetate

but-3-enyl 2,2-dichloroacetate (PubChem CID 527593) has the molecular formula C6H8Cl2O2 and a molecular weight of 183.03 g/mol. Its IUPAC name is but-3-enyl 2,2-dichloroacetate.

Molecular Properties

Compound Namebut-3-enyl 2,2-dichloroacetate
PubChem CID527593
Molecular FormulaC6H8Cl2O2
Molecular Weight183.03 g/mol
Exact Mass181.99
IUPAC Namebut-3-enyl 2,2-dichloroacetate
SMILESC=CCCOC(=O)C(Cl)Cl
InChIInChI=1S/C6H8Cl2O2/c1-2-3-4-10-6(9)5(7)8/h2,5H,1,3-4H2
InChIKeyUHMUQRQTBDMYQV-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.03
LogP ≤ 51.91
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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Related Compounds

4-Penten-1-ol, trichloroacetate
CID 527602
But-3-enyl 2,2-dichloro-2-fluoroacetate
CID 58623344
Propanoic acid, 2-chloro, 3-butenyl ester
CID 523724
3-Buten-1-ol, trichloroacetate
CID 527595
4-Penten-1-ol, chloroacetate
CID 527598
Propanoic acid, 3-chloro, 3-butenyl ester
CID 523732
3-Buten-1-ol, chloroacetate
CID 527591
4-Penten-1-ol, dichloroacetate
CID 527600
4-Penten-2-ol, chloroacetate
CID 527605
4-Penten-2-ol, dichloroacetate
CID 527607
4-Penten-2-ol, trichloroacetate
CID 527609
(E)-3-Hexen-1-ol, dichloroacetate
CID 5352554

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2,2-dichloroacetate?
The IUPAC name of but-3-enyl 2,2-dichloroacetate (CID 527593) is but-3-enyl 2,2-dichloroacetate.
What is the SMILES notation for but-3-enyl 2,2-dichloroacetate?
The canonical SMILES for but-3-enyl 2,2-dichloroacetate is C=CCCOC(=O)C(Cl)Cl.
What is the InChIKey of but-3-enyl 2,2-dichloroacetate?
The InChIKey is UHMUQRQTBDMYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2O2/c1-2-3-4-10-6(9)5(7)8/h2,5H,1,3-4H2.
What are the key properties of but-3-enyl 2,2-dichloroacetate?
but-3-enyl 2,2-dichloroacetate has a molecular weight of 183.03 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2,2-dichloroacetate is sourced from PubChem (CID 527593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).