but-2-enyl carbonochloridate

C5H7ClO2 — CID 54561314

IUPACbut-2-enyl carbonochloridate
SMILESCC=CCOC(=O)Cl
InChIInChI=1S/C5H7ClO2/c1-2-3-4-8-5(6)7/h2-3H,4H2,1H3
InChIKeyZQSWSIKNFRZKGQ-UHFFFAOYSA-N
MW134.56 g/mol
LogP1.94
Rot. Bonds2

About but-2-enyl carbonochloridate

but-2-enyl carbonochloridate (PubChem CID 54561314) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is but-2-enyl carbonochloridate.

Molecular Properties

Compound Namebut-2-enyl carbonochloridate
PubChem CID54561314
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Namebut-2-enyl carbonochloridate
SMILESCC=CCOC(=O)Cl
InChIInChI=1S/C5H7ClO2/c1-2-3-4-8-5(6)7/h2-3H,4H2,1H3
InChIKeyZQSWSIKNFRZKGQ-UHFFFAOYSA-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 but-2-enyl carbonochloridate?
The IUPAC name of but-2-enyl carbonochloridate (CID 54561314) is but-2-enyl carbonochloridate.
What is the SMILES notation for but-2-enyl carbonochloridate?
The canonical SMILES for but-2-enyl carbonochloridate is CC=CCOC(=O)Cl.
What is the InChIKey of but-2-enyl carbonochloridate?
The InChIKey is ZQSWSIKNFRZKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-2-3-4-8-5(6)7/h2-3H,4H2,1H3.
What are the key properties of but-2-enyl carbonochloridate?
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 but-2-enyl carbonochloridate is sourced from PubChem (CID 54561314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).