3-methylbut-2-enyl 2,2-dichloroacetate

C7H10Cl2O2 — CID 11138055

IUPAC3-methylbut-2-enyl 2,2-dichloroacetate
SMILESCC(C)=CCOC(=O)C(Cl)Cl
InChIInChI=1S/C7H10Cl2O2/c1-5(2)3-4-11-7(10)6(8)9/h3,6H,4H2,1-2H3
InChIKeyFBFDMMFGODXGHX-UHFFFAOYSA-N
MW197.06 g/mol
LogP2.30
Rot. Bonds3

About 3-methylbut-2-enyl 2,2-dichloroacetate

3-methylbut-2-enyl 2,2-dichloroacetate (PubChem CID 11138055) has the molecular formula C7H10Cl2O2 and a molecular weight of 197.06 g/mol. Its IUPAC name is 3-methylbut-2-enyl 2,2-dichloroacetate.

Molecular Properties

Compound Name3-methylbut-2-enyl 2,2-dichloroacetate
PubChem CID11138055
Molecular FormulaC7H10Cl2O2
Molecular Weight197.06 g/mol
Exact Mass196.01
IUPAC Name3-methylbut-2-enyl 2,2-dichloroacetate
SMILESCC(C)=CCOC(=O)C(Cl)Cl
InChIInChI=1S/C7H10Cl2O2/c1-5(2)3-4-11-7(10)6(8)9/h3,6H,4H2,1-2H3
InChIKeyFBFDMMFGODXGHX-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': '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 3-methylbut-2-enyl 2,2-dichloroacetate?
The IUPAC name of 3-methylbut-2-enyl 2,2-dichloroacetate (CID 11138055) is 3-methylbut-2-enyl 2,2-dichloroacetate.
What is the SMILES notation for 3-methylbut-2-enyl 2,2-dichloroacetate?
The canonical SMILES for 3-methylbut-2-enyl 2,2-dichloroacetate is CC(C)=CCOC(=O)C(Cl)Cl.
What is the InChIKey of 3-methylbut-2-enyl 2,2-dichloroacetate?
The InChIKey is FBFDMMFGODXGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl2O2/c1-5(2)3-4-11-7(10)6(8)9/h3,6H,4H2,1-2H3.
What are the key properties of 3-methylbut-2-enyl 2,2-dichloroacetate?
3-methylbut-2-enyl 2,2-dichloroacetate has a molecular weight of 197.06 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 2,2-dichloroacetate is sourced from PubChem (CID 11138055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).