1-but-3-en-2-yloxy-3-hydroxypropan-2-one

C7H12O3 — CID 132560057

IUPAC1-but-3-en-2-yloxy-3-hydroxypropan-2-one
SMILESC=CC(C)OCC(=O)CO
InChIInChI=1S/C7H12O3/c1-3-6(2)10-5-7(9)4-8/h3,6,8H,1,4-5H2,2H3
InChIKeyYMTCCXMSTAMFFG-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.14
Rot. Bonds5

About 1-but-3-en-2-yloxy-3-hydroxypropan-2-one

1-but-3-en-2-yloxy-3-hydroxypropan-2-one (PubChem CID 132560057) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 1-but-3-en-2-yloxy-3-hydroxypropan-2-one.

Molecular Properties

Compound Name1-but-3-en-2-yloxy-3-hydroxypropan-2-one
PubChem CID132560057
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name1-but-3-en-2-yloxy-3-hydroxypropan-2-one
SMILESC=CC(C)OCC(=O)CO
InChIInChI=1S/C7H12O3/c1-3-6(2)10-5-7(9)4-8/h3,6,8H,1,4-5H2,2H3
InChIKeyYMTCCXMSTAMFFG-UHFFFAOYSA-N
XLogP0.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-yloxy-3-hydroxypropan-2-one?
The IUPAC name of 1-but-3-en-2-yloxy-3-hydroxypropan-2-one (CID 132560057) is 1-but-3-en-2-yloxy-3-hydroxypropan-2-one.
What is the SMILES notation for 1-but-3-en-2-yloxy-3-hydroxypropan-2-one?
The canonical SMILES for 1-but-3-en-2-yloxy-3-hydroxypropan-2-one is C=CC(C)OCC(=O)CO.
What is the InChIKey of 1-but-3-en-2-yloxy-3-hydroxypropan-2-one?
The InChIKey is YMTCCXMSTAMFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-6(2)10-5-7(9)4-8/h3,6,8H,1,4-5H2,2H3.
What are the key properties of 1-but-3-en-2-yloxy-3-hydroxypropan-2-one?
1-but-3-en-2-yloxy-3-hydroxypropan-2-one has a molecular weight of 144.17 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yloxy-3-hydroxypropan-2-one is sourced from PubChem (CID 132560057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).