1-(1-hydroxyethoxy)butan-2-one

C6H12O3 — CID 90823703

IUPAC1-(1-hydroxyethoxy)butan-2-one
SMILESCCC(=O)COC(C)O
InChIInChI=1S/C6H12O3/c1-3-6(8)4-9-5(2)7/h5,7H,3-4H2,1-2H3
InChIKeySAMFGXSPECDUCA-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.32
Rot. Bonds4

About 1-(1-hydroxyethoxy)butan-2-one

1-(1-hydroxyethoxy)butan-2-one (PubChem CID 90823703) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 1-(1-hydroxyethoxy)butan-2-one.

Molecular Properties

Compound Name1-(1-hydroxyethoxy)butan-2-one
PubChem CID90823703
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name1-(1-hydroxyethoxy)butan-2-one
SMILESCCC(=O)COC(C)O
InChIInChI=1S/C6H12O3/c1-3-6(8)4-9-5(2)7/h5,7H,3-4H2,1-2H3
InChIKeySAMFGXSPECDUCA-UHFFFAOYSA-N
XLogP0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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'}

Analyze 1-(1-hydroxyethoxy)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyethoxy)butan-2-one?
The IUPAC name of 1-(1-hydroxyethoxy)butan-2-one (CID 90823703) is 1-(1-hydroxyethoxy)butan-2-one.
What is the SMILES notation for 1-(1-hydroxyethoxy)butan-2-one?
The canonical SMILES for 1-(1-hydroxyethoxy)butan-2-one is CCC(=O)COC(C)O.
What is the InChIKey of 1-(1-hydroxyethoxy)butan-2-one?
The InChIKey is SAMFGXSPECDUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-3-6(8)4-9-5(2)7/h5,7H,3-4H2,1-2H3.
What are the key properties of 1-(1-hydroxyethoxy)butan-2-one?
1-(1-hydroxyethoxy)butan-2-one has a molecular weight of 132.16 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyethoxy)butan-2-one is sourced from PubChem (CID 90823703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).