[(E)-4-carbonochloridoyloxybut-2-enyl] carbonochloridate

C6H6Cl2O4 — CID 18913356

IUPAC[(E)-4-carbonochloridoyloxybut-2-enyl] carbonochloridate
SMILESO=C(Cl)OC/C=C/COC(=O)Cl
InChIInChI=1S/C6H6Cl2O4/c7-5(9)11-3-1-2-4-12-6(8)10/h1-2H,3-4H2/b2-1+
InChIKeyMETRQAFYJFUGTH-OWOJBTEDSA-N
MW213.02 g/mol
LogP2.29
Rot. Bonds4

About [(E)-4-carbonochloridoyloxybut-2-enyl] carbonochloridate

[(E)-4-carbonochloridoyloxybut-2-enyl] carbonochloridate (PubChem CID 18913356) has the molecular formula C6H6Cl2O4 and a molecular weight of 213.02 g/mol. Its IUPAC name is [(E)-4-carbonochloridoyloxybut-2-enyl] carbonochloridate.

Molecular Properties

Compound Name[(E)-4-carbonochloridoyloxybut-2-enyl] carbonochloridate
PubChem CID18913356
Molecular FormulaC6H6Cl2O4
Molecular Weight213.02 g/mol
Exact Mass211.96
IUPAC Name[(E)-4-carbonochloridoyloxybut-2-enyl] carbonochloridate
SMILESO=C(Cl)OC/C=C/COC(=O)Cl
InChIInChI=1S/C6H6Cl2O4/c7-5(9)11-3-1-2-4-12-6(8)10/h1-2H,3-4H2/b2-1+
InChIKeyMETRQAFYJFUGTH-OWOJBTEDSA-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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Related Compounds

4-iodobut-2-enyl carbonochloridate
CID 123689280
[(Z)-4-hydroxybut-2-enyl] hydrogen carbonate
CID 87127791
[(E)-hex-3-enyl] carbonochloridate
CID 13308511
[(E)-4-(bicyclo[3.1.0]hexane-3-carbonyloxy)but-2-enyl] bicyclo[3.1.0]hexane-3-carboxylate
CID 167762718
4-hydroxybut-2-enyl acetate
CID 54073989
2-fluoroethyl carbonochloridate
CID 10017
sodium;ethyl carbonochloridate;hydroxide
CID 159645066
methoxymethyl carbonochloridate
CID 21418650
2-chloroethyl [(Z)-4-hydroxybut-2-enyl] carbonate
CID 87406637
formic acid;2-methylpropyl carbonochloridate
CID 160930750
3-methylsulfanylpropyl carbonochloridate
CID 131162279
[(Z)-3-chloroprop-2-enyl] prop-2-enoate
CID 5354525

Frequently Asked Questions

What is the IUPAC name of [(E)-4-carbonochloridoyloxybut-2-enyl] carbonochloridate?
The IUPAC name of [(E)-4-carbonochloridoyloxybut-2-enyl] carbonochloridate (CID 18913356) is [(E)-4-carbonochloridoyloxybut-2-enyl] carbonochloridate.
What is the SMILES notation for [(E)-4-carbonochloridoyloxybut-2-enyl] carbonochloridate?
The canonical SMILES for [(E)-4-carbonochloridoyloxybut-2-enyl] carbonochloridate is O=C(Cl)OC/C=C/COC(=O)Cl.
What is the InChIKey of [(E)-4-carbonochloridoyloxybut-2-enyl] carbonochloridate?
The InChIKey is METRQAFYJFUGTH-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H6Cl2O4/c7-5(9)11-3-1-2-4-12-6(8)10/h1-2H,3-4H2/b2-1+.
What are the key properties of [(E)-4-carbonochloridoyloxybut-2-enyl] carbonochloridate?
[(E)-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 [(E)-4-carbonochloridoyloxybut-2-enyl] carbonochloridate is sourced from PubChem (CID 18913356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).