1-chloro-3-methylbut-2-ene

C5H9Cl — CID 10429

IUPAC1-chloro-3-methylbut-2-ene
SMILESCC(C)=CCCl
InChIInChI=1S/C5H9Cl/c1-5(2)3-4-6/h3H,4H2,1-2H3
InChIKeyJKXQKGNGJVZKFA-UHFFFAOYSA-N
MW104.58 g/mol
LogP2.19
Rot. Bonds1

About 1-chloro-3-methylbut-2-ene

1-chloro-3-methylbut-2-ene (PubChem CID 10429) has the molecular formula C5H9Cl and a molecular weight of 104.58 g/mol. Its IUPAC name is 1-chloro-3-methylbut-2-ene.

Molecular Properties

Compound Name1-chloro-3-methylbut-2-ene
PubChem CID10429
Molecular FormulaC5H9Cl
Molecular Weight104.58 g/mol
Exact Mass104.04
IUPAC Name1-chloro-3-methylbut-2-ene
SMILESCC(C)=CCCl
InChIInChI=1S/C5H9Cl/c1-5(2)3-4-6/h3H,4H2,1-2H3
InChIKeyJKXQKGNGJVZKFA-UHFFFAOYSA-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'}

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Related Compounds

1-Propene, 1-chloro-2-methyl-
CID 10555
(2E)-1-chloro-2-methylbut-2-ene
CID 5365904
1-Chloro-2-methylbut-2-ene
CID 25964
cis-1-Chloro-2-methyl-2-butene
CID 12497375
1,4-Dichloro-2-methyl-2-butene
CID 141511
2-Butene, 1,4-dichloro-2-methyl-
CID 5463098
1-Chloro-2-(chloromethyl)but-2-ene
CID 55298594
Chloroethene;2-methylprop-1-ene
CID 87141348
cis-1,4-Dichloro-2-methyl-but-2-ene
CID 12528934
2-Methylprop-2-enylchloranium
CID 134854984
1-Chloro-2-methylprop-1-ene;2-methylprop-1-ene
CID 16212909
(E)-1-chloro-2-(fluoromethyl)but-2-ene
CID 143148543

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylbut-2-ene?
The IUPAC name of 1-chloro-3-methylbut-2-ene (CID 10429) is 1-chloro-3-methylbut-2-ene.
What is the SMILES notation for 1-chloro-3-methylbut-2-ene?
The canonical SMILES for 1-chloro-3-methylbut-2-ene is CC(C)=CCCl.
What is the InChIKey of 1-chloro-3-methylbut-2-ene?
The InChIKey is JKXQKGNGJVZKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Cl/c1-5(2)3-4-6/h3H,4H2,1-2H3.
What are the key properties of 1-chloro-3-methylbut-2-ene?
1-chloro-3-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 1-chloro-3-methylbut-2-ene is sourced from PubChem (CID 10429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).