4-carbonochloridoyloxybut-2-enyl carbonochloridate

C6H6Cl2O4 — CID 54068556

IUPAC4-carbonochloridoyloxybut-2-enyl carbonochloridate
SMILESO=C(Cl)OCC=CCOC(=O)Cl
InChIInChI=1S/C6H6Cl2O4/c7-5(9)11-3-1-2-4-12-6(8)10/h1-2H,3-4H2
InChIKeyMETRQAFYJFUGTH-UHFFFAOYSA-N
MW213.02 g/mol
LogP2.29
Rot. Bonds4

About 4-carbonochloridoyloxybut-2-enyl carbonochloridate

4-carbonochloridoyloxybut-2-enyl carbonochloridate (PubChem CID 54068556) has the molecular formula C6H6Cl2O4 and a molecular weight of 213.02 g/mol. Its IUPAC name is 4-carbonochloridoyloxybut-2-enyl carbonochloridate.

Molecular Properties

Compound Name4-carbonochloridoyloxybut-2-enyl carbonochloridate
PubChem CID54068556
Molecular FormulaC6H6Cl2O4
Molecular Weight213.02 g/mol
Exact Mass211.96
IUPAC Name4-carbonochloridoyloxybut-2-enyl carbonochloridate
SMILESO=C(Cl)OCC=CCOC(=O)Cl
InChIInChI=1S/C6H6Cl2O4/c7-5(9)11-3-1-2-4-12-6(8)10/h1-2H,3-4H2
InChIKeyMETRQAFYJFUGTH-UHFFFAOYSA-N
XLogP2.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.02
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-carbonochloridoyloxybut-2-enyl carbonochloridate?
The IUPAC name of 4-carbonochloridoyloxybut-2-enyl carbonochloridate (CID 54068556) is 4-carbonochloridoyloxybut-2-enyl carbonochloridate.
What is the SMILES notation for 4-carbonochloridoyloxybut-2-enyl carbonochloridate?
The canonical SMILES for 4-carbonochloridoyloxybut-2-enyl carbonochloridate is O=C(Cl)OCC=CCOC(=O)Cl.
What is the InChIKey of 4-carbonochloridoyloxybut-2-enyl carbonochloridate?
The InChIKey is METRQAFYJFUGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2O4/c7-5(9)11-3-1-2-4-12-6(8)10/h1-2H,3-4H2.
What are the key properties of 4-carbonochloridoyloxybut-2-enyl carbonochloridate?
4-carbonochloridoyloxybut-2-enyl carbonochloridate has a molecular weight of 213.02 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbonochloridoyloxybut-2-enyl carbonochloridate is sourced from PubChem (CID 54068556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).