3,4-dichlorobut-1-ene

C4H6Cl2 — CID 12971

IUPAC3,4-dichlorobut-1-ene
SMILESC=CC(Cl)CCl
InChIInChI=1S/C4H6Cl2/c1-2-4(6)3-5/h2,4H,1,3H2
InChIKeyXVEASTGLHPVZNA-UHFFFAOYSA-N
MW125.00 g/mol
LogP2.02
Rot. Bonds2

About 3,4-dichlorobut-1-ene

3,4-dichlorobut-1-ene (PubChem CID 12971) has the molecular formula C4H6Cl2 and a molecular weight of 125.00 g/mol. Its IUPAC name is 3,4-dichlorobut-1-ene.

Molecular Properties

Compound Name3,4-dichlorobut-1-ene
PubChem CID12971
Molecular FormulaC4H6Cl2
Molecular Weight125.00 g/mol
Exact Mass123.98
IUPAC Name3,4-dichlorobut-1-ene
SMILESC=CC(Cl)CCl
InChIInChI=1S/C4H6Cl2/c1-2-4(6)3-5/h2,4H,1,3H2
InChIKeyXVEASTGLHPVZNA-UHFFFAOYSA-N
XLogP2.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.00
LogP ≤ 52.02
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

2,3,4-Trichloro-1-butene
CID 17073
4-Chloro-1-butene
CID 13565
rel-(3R,4S)-3,4-Dichlorocyclobutene
CID 11378482
cis-3,4-Dichlorocyclobutene
CID 102906
1,4-Dichlorobutene
CID 5366899
2,3-Dichloro-1-butene
CID 110944
3,4-Dichlorohexa-1,5-diene
CID 55062
2,4-Dichlorobut-1-ene
CID 12139043
(E)-1,3-Dichloro-1-butene
CID 12632711
(Z)-1,3-Dichloro-1-butene
CID 12632712
4,4-Dichlorobut-1-ene
CID 13658375
1,3,4,4-Tetrachlorobut-1-ene
CID 71360116

Frequently Asked Questions

What is the IUPAC name of 3,4-dichlorobut-1-ene?
The IUPAC name of 3,4-dichlorobut-1-ene (CID 12971) is 3,4-dichlorobut-1-ene.
What is the SMILES notation for 3,4-dichlorobut-1-ene?
The canonical SMILES for 3,4-dichlorobut-1-ene is C=CC(Cl)CCl.
What is the InChIKey of 3,4-dichlorobut-1-ene?
The InChIKey is XVEASTGLHPVZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl2/c1-2-4(6)3-5/h2,4H,1,3H2.
What are the key properties of 3,4-dichlorobut-1-ene?
3,4-dichlorobut-1-ene has a molecular weight of 125.00 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichlorobut-1-ene is sourced from PubChem (CID 12971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).