[(E)-but-2-enyl] carbonochloridate

C5H7ClO2 — CID 11252032

IUPAC[(E)-but-2-enyl] carbonochloridate
SMILESC/C=C/COC(=O)Cl
InChIInChI=1S/C5H7ClO2/c1-2-3-4-8-5(6)7/h2-3H,4H2,1H3/b3-2+
InChIKeyZQSWSIKNFRZKGQ-NSCUHMNNSA-N
MW134.56 g/mol
LogP1.94
Rot. Bonds2

About [(E)-but-2-enyl] carbonochloridate

[(E)-but-2-enyl] carbonochloridate (PubChem CID 11252032) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is [(E)-but-2-enyl] carbonochloridate.

Molecular Properties

Compound Name[(E)-but-2-enyl] carbonochloridate
PubChem CID11252032
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Name[(E)-but-2-enyl] carbonochloridate
SMILESC/C=C/COC(=O)Cl
InChIInChI=1S/C5H7ClO2/c1-2-3-4-8-5(6)7/h2-3H,4H2,1H3/b3-2+
InChIKeyZQSWSIKNFRZKGQ-NSCUHMNNSA-N
XLogP1.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.56
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(E)-but-2-enyl] carbonochloridate?
The IUPAC name of [(E)-but-2-enyl] carbonochloridate (CID 11252032) is [(E)-but-2-enyl] carbonochloridate.
What is the SMILES notation for [(E)-but-2-enyl] carbonochloridate?
The canonical SMILES for [(E)-but-2-enyl] carbonochloridate is C/C=C/COC(=O)Cl.
What is the InChIKey of [(E)-but-2-enyl] carbonochloridate?
The InChIKey is ZQSWSIKNFRZKGQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-2-3-4-8-5(6)7/h2-3H,4H2,1H3/b3-2+.
What are the key properties of [(E)-but-2-enyl] carbonochloridate?
[(E)-but-2-enyl] carbonochloridate has a molecular weight of 134.56 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] carbonochloridate is sourced from PubChem (CID 11252032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).