4-chlorobut-1-ene

C4H7Cl — CID 13565

IUPAC4-chlorobut-1-ene
SMILESC=CCCCl
InChIInChI=1S/C4H7Cl/c1-2-3-4-5/h2H,1,3-4H2
InChIKeyWKEVRZCQFQDCIR-UHFFFAOYSA-N
MW90.55 g/mol
LogP1.80
Rot. Bonds2

About 4-chlorobut-1-ene

4-chlorobut-1-ene (PubChem CID 13565) has the molecular formula C4H7Cl and a molecular weight of 90.55 g/mol. Its IUPAC name is 4-chlorobut-1-ene.

Molecular Properties

Compound Name4-chlorobut-1-ene
PubChem CID13565
Molecular FormulaC4H7Cl
Molecular Weight90.55 g/mol
Exact Mass90.02
IUPAC Name4-chlorobut-1-ene
SMILESC=CCCCl
InChIInChI=1S/C4H7Cl/c1-2-3-4-5/h2H,1,3-4H2
InChIKeyWKEVRZCQFQDCIR-UHFFFAOYSA-N
XLogP1.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.55
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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-chlorobut-1-ene?
The IUPAC name of 4-chlorobut-1-ene (CID 13565) is 4-chlorobut-1-ene.
What is the SMILES notation for 4-chlorobut-1-ene?
The canonical SMILES for 4-chlorobut-1-ene is C=CCCCl.
What is the InChIKey of 4-chlorobut-1-ene?
The InChIKey is WKEVRZCQFQDCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl/c1-2-3-4-5/h2H,1,3-4H2.
What are the key properties of 4-chlorobut-1-ene?
4-chlorobut-1-ene has a molecular weight of 90.55 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobut-1-ene is sourced from PubChem (CID 13565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).