but-3-en-2-one;hydrochloride

C4H7ClO — CID 172746503

IUPACbut-3-en-2-one;hydrochloride
SMILESC=CC(C)=O.Cl
InChIInChI=1S/C4H6O.ClH/c1-3-4(2)5;/h3H,1H2,2H3;1H
InChIKeyJUIHUNLYRKOKIB-UHFFFAOYSA-N
MW106.55 g/mol
LogP1.18
Rot. Bonds1

About but-3-en-2-one;hydrochloride

but-3-en-2-one;hydrochloride (PubChem CID 172746503) has the molecular formula C4H7ClO and a molecular weight of 106.55 g/mol. Its IUPAC name is but-3-en-2-one;hydrochloride.

Molecular Properties

Compound Namebut-3-en-2-one;hydrochloride
PubChem CID172746503
Molecular FormulaC4H7ClO
Molecular Weight106.55 g/mol
Exact Mass106.02
IUPAC Namebut-3-en-2-one;hydrochloride
SMILESC=CC(C)=O.Cl
InChIInChI=1S/C4H6O.ClH/c1-3-4(2)5;/h3H,1H2,2H3;1H
InChIKeyJUIHUNLYRKOKIB-UHFFFAOYSA-N
XLogP1.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.55
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;hydrochloride?
The IUPAC name of but-3-en-2-one;hydrochloride (CID 172746503) is but-3-en-2-one;hydrochloride.
What is the SMILES notation for but-3-en-2-one;hydrochloride?
The canonical SMILES for but-3-en-2-one;hydrochloride is C=CC(C)=O.Cl.
What is the InChIKey of but-3-en-2-one;hydrochloride?
The InChIKey is JUIHUNLYRKOKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O.ClH/c1-3-4(2)5;/h3H,1H2,2H3;1H.
What are the key properties of but-3-en-2-one;hydrochloride?
but-3-en-2-one;hydrochloride has a molecular weight of 106.55 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;hydrochloride is sourced from PubChem (CID 172746503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).