4-chloro-3-methylbut-1-ene

C5H9Cl — CID 543791

IUPAC4-chloro-3-methylbut-1-ene
SMILESC=CC(C)CCl
InChIInChI=1S/C5H9Cl/c1-3-5(2)4-6/h3,5H,1,4H2,2H3
InChIKeyZFXHRKNMXMGZNU-UHFFFAOYSA-N
MW104.58 g/mol
LogP2.05
Rot. Bonds2

About 4-chloro-3-methylbut-1-ene

4-chloro-3-methylbut-1-ene (PubChem CID 543791) has the molecular formula C5H9Cl and a molecular weight of 104.58 g/mol. Its IUPAC name is 4-chloro-3-methylbut-1-ene.

Molecular Properties

Compound Name4-chloro-3-methylbut-1-ene
PubChem CID543791
Molecular FormulaC5H9Cl
Molecular Weight104.58 g/mol
Exact Mass104.04
IUPAC Name4-chloro-3-methylbut-1-ene
SMILESC=CC(C)CCl
InChIInChI=1S/C5H9Cl/c1-3-5(2)4-6/h3,5H,1,4H2,2H3
InChIKeyZFXHRKNMXMGZNU-UHFFFAOYSA-N
XLogP2.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.58
LogP ≤ 52.05
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-chloro-3-methylbut-1-ene?
The IUPAC name of 4-chloro-3-methylbut-1-ene (CID 543791) is 4-chloro-3-methylbut-1-ene.
What is the SMILES notation for 4-chloro-3-methylbut-1-ene?
The canonical SMILES for 4-chloro-3-methylbut-1-ene is C=CC(C)CCl.
What is the InChIKey of 4-chloro-3-methylbut-1-ene?
The InChIKey is ZFXHRKNMXMGZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Cl/c1-3-5(2)4-6/h3,5H,1,4H2,2H3.
What are the key properties of 4-chloro-3-methylbut-1-ene?
4-chloro-3-methylbut-1-ene has a molecular weight of 104.58 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methylbut-1-ene is sourced from PubChem (CID 543791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).