(E)-1-chloro-2-methylbut-2-ene

C5H9Cl — CID 5365904

IUPAC(E)-1-chloro-2-methylbut-2-ene
SMILESC/C=C(\C)CCl
InChIInChI=1S/C5H9Cl/c1-3-5(2)4-6/h3H,4H2,1-2H3/b5-3+
InChIKeyZAJKEDQTROWDDD-HWKANZROSA-N
MW104.58 g/mol
LogP2.19
Rot. Bonds1

About (E)-1-chloro-2-methylbut-2-ene

(E)-1-chloro-2-methylbut-2-ene (PubChem CID 5365904) has the molecular formula C5H9Cl and a molecular weight of 104.58 g/mol. Its IUPAC name is (E)-1-chloro-2-methylbut-2-ene.

Molecular Properties

Compound Name(E)-1-chloro-2-methylbut-2-ene
PubChem CID5365904
Molecular FormulaC5H9Cl
Molecular Weight104.58 g/mol
Exact Mass104.04
IUPAC Name(E)-1-chloro-2-methylbut-2-ene
SMILESC/C=C(\C)CCl
InChIInChI=1S/C5H9Cl/c1-3-5(2)4-6/h3H,4H2,1-2H3/b5-3+
InChIKeyZAJKEDQTROWDDD-HWKANZROSA-N
XLogP2.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.58
LogP ≤ 52.19
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'}

Analyze (E)-1-chloro-2-methylbut-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-chloro-2-methylbut-2-ene?
The IUPAC name of (E)-1-chloro-2-methylbut-2-ene (CID 5365904) is (E)-1-chloro-2-methylbut-2-ene.
What is the SMILES notation for (E)-1-chloro-2-methylbut-2-ene?
The canonical SMILES for (E)-1-chloro-2-methylbut-2-ene is C/C=C(\C)CCl.
What is the InChIKey of (E)-1-chloro-2-methylbut-2-ene?
The InChIKey is ZAJKEDQTROWDDD-HWKANZROSA-N. The full InChI is InChI=1S/C5H9Cl/c1-3-5(2)4-6/h3H,4H2,1-2H3/b5-3+.
What are the key properties of (E)-1-chloro-2-methylbut-2-ene?
(E)-1-chloro-2-methylbut-2-ene has a molecular weight of 104.58 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-2-methylbut-2-ene is sourced from PubChem (CID 5365904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).