1-hydroxy-3-methyl-1-(oxetan-3-yl)but-3-en-2-one

C8H12O3 — CID 175431245

IUPAC1-hydroxy-3-methyl-1-(oxetan-3-yl)but-3-en-2-one
SMILESC=C(C)C(=O)C(O)C1COC1
InChIInChI=1S/C8H12O3/c1-5(2)7(9)8(10)6-3-11-4-6/h6,8,10H,1,3-4H2,2H3
InChIKeyVCQDFURVNSGGDT-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.14
Rot. Bonds3

About 1-hydroxy-3-methyl-1-(oxetan-3-yl)but-3-en-2-one

1-hydroxy-3-methyl-1-(oxetan-3-yl)but-3-en-2-one (PubChem CID 175431245) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 1-hydroxy-3-methyl-1-(oxetan-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name1-hydroxy-3-methyl-1-(oxetan-3-yl)but-3-en-2-one
PubChem CID175431245
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name1-hydroxy-3-methyl-1-(oxetan-3-yl)but-3-en-2-one
SMILESC=C(C)C(=O)C(O)C1COC1
InChIInChI=1S/C8H12O3/c1-5(2)7(9)8(10)6-3-11-4-6/h6,8,10H,1,3-4H2,2H3
InChIKeyVCQDFURVNSGGDT-UHFFFAOYSA-N
XLogP0.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-methyl-1-(oxetan-3-yl)but-3-en-2-one?
The IUPAC name of 1-hydroxy-3-methyl-1-(oxetan-3-yl)but-3-en-2-one (CID 175431245) is 1-hydroxy-3-methyl-1-(oxetan-3-yl)but-3-en-2-one.
What is the SMILES notation for 1-hydroxy-3-methyl-1-(oxetan-3-yl)but-3-en-2-one?
The canonical SMILES for 1-hydroxy-3-methyl-1-(oxetan-3-yl)but-3-en-2-one is C=C(C)C(=O)C(O)C1COC1.
What is the InChIKey of 1-hydroxy-3-methyl-1-(oxetan-3-yl)but-3-en-2-one?
The InChIKey is VCQDFURVNSGGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5(2)7(9)8(10)6-3-11-4-6/h6,8,10H,1,3-4H2,2H3.
What are the key properties of 1-hydroxy-3-methyl-1-(oxetan-3-yl)but-3-en-2-one?
1-hydroxy-3-methyl-1-(oxetan-3-yl)but-3-en-2-one has a molecular weight of 156.18 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-methyl-1-(oxetan-3-yl)but-3-en-2-one is sourced from PubChem (CID 175431245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).