methyl 4,4-dichloro-3-(dichloromethyl)but-3-enoate

C6H6Cl4O2 — CID 547932

IUPACmethyl 4,4-dichloro-3-(dichloromethyl)but-3-enoate
SMILESCOC(=O)CC(=C(Cl)Cl)C(Cl)Cl
InChIInChI=1S/C6H6Cl4O2/c1-12-4(11)2-3(5(7)8)6(9)10/h5H,2H2,1H3
InChIKeyZTGSKYRTUPNTNV-UHFFFAOYSA-N
MW251.92 g/mol
LogP3.04
Rot. Bonds3

About methyl 4,4-dichloro-3-(dichloromethyl)but-3-enoate

methyl 4,4-dichloro-3-(dichloromethyl)but-3-enoate (PubChem CID 547932) has the molecular formula C6H6Cl4O2 and a molecular weight of 251.92 g/mol. Its IUPAC name is methyl 4,4-dichloro-3-(dichloromethyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4,4-dichloro-3-(dichloromethyl)but-3-enoate
PubChem CID547932
Molecular FormulaC6H6Cl4O2
Molecular Weight251.92 g/mol
Exact Mass249.91
IUPAC Namemethyl 4,4-dichloro-3-(dichloromethyl)but-3-enoate
SMILESCOC(=O)CC(=C(Cl)Cl)C(Cl)Cl
InChIInChI=1S/C6H6Cl4O2/c1-12-4(11)2-3(5(7)8)6(9)10/h5H,2H2,1H3
InChIKeyZTGSKYRTUPNTNV-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.92
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dichloro-3-(dichloromethyl)but-3-enoate?
The IUPAC name of methyl 4,4-dichloro-3-(dichloromethyl)but-3-enoate (CID 547932) is methyl 4,4-dichloro-3-(dichloromethyl)but-3-enoate.
What is the SMILES notation for methyl 4,4-dichloro-3-(dichloromethyl)but-3-enoate?
The canonical SMILES for methyl 4,4-dichloro-3-(dichloromethyl)but-3-enoate is COC(=O)CC(=C(Cl)Cl)C(Cl)Cl.
What is the InChIKey of methyl 4,4-dichloro-3-(dichloromethyl)but-3-enoate?
The InChIKey is ZTGSKYRTUPNTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl4O2/c1-12-4(11)2-3(5(7)8)6(9)10/h5H,2H2,1H3.
What are the key properties of methyl 4,4-dichloro-3-(dichloromethyl)but-3-enoate?
methyl 4,4-dichloro-3-(dichloromethyl)but-3-enoate has a molecular weight of 251.92 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dichloro-3-(dichloromethyl)but-3-enoate is sourced from PubChem (CID 547932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).