buta-1,3-diene;hydrochloride

C4H7Cl — CID 22994657

IUPACbuta-1,3-diene;hydrochloride
SMILESC=CC=C.Cl
InChIInChI=1S/C4H6.ClH/c1-3-4-2;/h3-4H,1-2H2;1H
InChIKeyOXTBKAVZYIKAPK-UHFFFAOYSA-N
MW90.55 g/mol
LogP1.78
Rot. Bonds1

About buta-1,3-diene;hydrochloride

buta-1,3-diene;hydrochloride (PubChem CID 22994657) has the molecular formula C4H7Cl and a molecular weight of 90.55 g/mol. Its IUPAC name is buta-1,3-diene;hydrochloride.

Molecular Properties

Compound Namebuta-1,3-diene;hydrochloride
PubChem CID22994657
Molecular FormulaC4H7Cl
Molecular Weight90.55 g/mol
Exact Mass90.02
IUPAC Namebuta-1,3-diene;hydrochloride
SMILESC=CC=C.Cl
InChIInChI=1S/C4H6.ClH/c1-3-4-2;/h3-4H,1-2H2;1H
InChIKeyOXTBKAVZYIKAPK-UHFFFAOYSA-N
XLogP1.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.55
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

buta-1,3-diene
CID 7845
buta-1,3-diene;niobium
CID 159648114
buta-1,3-diene;sulfanide
CID 19865721
magnesium buta-1,3-diene
CID 12825333
CID 158304462
CID 158304462
buta-1,3-diene;iron
CID 162166564
buta-1,3-diene;zirconium
CID 173105589
magnesium;buta-1,3-diene;hydride
CID 173132435
buta-1,3-diene;methane;uranium
CID 159390799
buta-1,3-diene;hydrazine
CID 159339609
buta-1,3-diene;molecular oxygen
CID 141321384
potassium;buta-1,3-diene;hydride
CID 173344451

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;hydrochloride?
The IUPAC name of buta-1,3-diene;hydrochloride (CID 22994657) is buta-1,3-diene;hydrochloride.
What is the SMILES notation for buta-1,3-diene;hydrochloride?
The canonical SMILES for buta-1,3-diene;hydrochloride is C=CC=C.Cl.
What is the InChIKey of buta-1,3-diene;hydrochloride?
The InChIKey is OXTBKAVZYIKAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.ClH/c1-3-4-2;/h3-4H,1-2H2;1H.
What are the key properties of buta-1,3-diene;hydrochloride?
buta-1,3-diene;hydrochloride has a molecular weight of 90.55 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;hydrochloride is sourced from PubChem (CID 22994657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).