3-ethoxy-3-hydroxybutan-2-one

C6H12O3 — CID 24977473

IUPAC3-ethoxy-3-hydroxybutan-2-one
SMILESCCOC(C)(O)C(C)=O
InChIInChI=1S/C6H12O3/c1-4-9-6(3,8)5(2)7/h8H,4H2,1-3H3
InChIKeyOVUZVPMDEQKHJP-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.32
Rot. Bonds3

About 3-ethoxy-3-hydroxybutan-2-one

3-ethoxy-3-hydroxybutan-2-one (PubChem CID 24977473) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 3-ethoxy-3-hydroxybutan-2-one.

Molecular Properties

Compound Name3-ethoxy-3-hydroxybutan-2-one
PubChem CID24977473
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name3-ethoxy-3-hydroxybutan-2-one
SMILESCCOC(C)(O)C(C)=O
InChIInChI=1S/C6H12O3/c1-4-9-6(3,8)5(2)7/h8H,4H2,1-3H3
InChIKeyOVUZVPMDEQKHJP-UHFFFAOYSA-N
XLogP0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-hydroxybutan-2-one?
The IUPAC name of 3-ethoxy-3-hydroxybutan-2-one (CID 24977473) is 3-ethoxy-3-hydroxybutan-2-one.
What is the SMILES notation for 3-ethoxy-3-hydroxybutan-2-one?
The canonical SMILES for 3-ethoxy-3-hydroxybutan-2-one is CCOC(C)(O)C(C)=O.
What is the InChIKey of 3-ethoxy-3-hydroxybutan-2-one?
The InChIKey is OVUZVPMDEQKHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-4-9-6(3,8)5(2)7/h8H,4H2,1-3H3.
What are the key properties of 3-ethoxy-3-hydroxybutan-2-one?
3-ethoxy-3-hydroxybutan-2-one has a molecular weight of 132.16 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-hydroxybutan-2-one is sourced from PubChem (CID 24977473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).