1-chloro-2-methylbut-1-ene

C5H9Cl — CID 549878

IUPAC1-chloro-2-methylbut-1-ene
SMILESCCC(C)=CCl
InChIInChI=1S/C5H9Cl/c1-3-5(2)4-6/h4H,3H2,1-2H3
InChIKeyKRGLOJFYIVYYDI-UHFFFAOYSA-N
MW104.58 g/mol
LogP2.54
Rot. Bonds1

About 1-chloro-2-methylbut-1-ene

1-chloro-2-methylbut-1-ene (PubChem CID 549878) has the molecular formula C5H9Cl and a molecular weight of 104.58 g/mol. Its IUPAC name is 1-chloro-2-methylbut-1-ene.

Molecular Properties

Compound Name1-chloro-2-methylbut-1-ene
PubChem CID549878
Molecular FormulaC5H9Cl
Molecular Weight104.58 g/mol
Exact Mass104.04
IUPAC Name1-chloro-2-methylbut-1-ene
SMILESCCC(C)=CCl
InChIInChI=1S/C5H9Cl/c1-3-5(2)4-6/h4H,3H2,1-2H3
InChIKeyKRGLOJFYIVYYDI-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methylbut-1-ene?
The IUPAC name of 1-chloro-2-methylbut-1-ene (CID 549878) is 1-chloro-2-methylbut-1-ene.
What is the SMILES notation for 1-chloro-2-methylbut-1-ene?
The canonical SMILES for 1-chloro-2-methylbut-1-ene is CCC(C)=CCl.
What is the InChIKey of 1-chloro-2-methylbut-1-ene?
The InChIKey is KRGLOJFYIVYYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Cl/c1-3-5(2)4-6/h4H,3H2,1-2H3.
What are the key properties of 1-chloro-2-methylbut-1-ene?
1-chloro-2-methylbut-1-ene has a molecular weight of 104.58 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methylbut-1-ene is sourced from PubChem (CID 549878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).