1-hydroxy-1-methoxybutan-2-one

C5H10O3 — CID 22400053

IUPAC1-hydroxy-1-methoxybutan-2-one
SMILESCCC(=O)C(O)OC
InChIInChI=1S/C5H10O3/c1-3-4(6)5(7)8-2/h5,7H,3H2,1-2H3
InChIKeyOPDLBKAGIKTAGB-UHFFFAOYSA-N
MW118.13 g/mol
LogP-0.07
Rot. Bonds3

About 1-hydroxy-1-methoxybutan-2-one

1-hydroxy-1-methoxybutan-2-one (PubChem CID 22400053) has the molecular formula C5H10O3 and a molecular weight of 118.13 g/mol. Its IUPAC name is 1-hydroxy-1-methoxybutan-2-one.

Molecular Properties

Compound Name1-hydroxy-1-methoxybutan-2-one
PubChem CID22400053
Molecular FormulaC5H10O3
Molecular Weight118.13 g/mol
Exact Mass118.06
IUPAC Name1-hydroxy-1-methoxybutan-2-one
SMILESCCC(=O)C(O)OC
InChIInChI=1S/C5H10O3/c1-3-4(6)5(7)8-2/h5,7H,3H2,1-2H3
InChIKeyOPDLBKAGIKTAGB-UHFFFAOYSA-N
XLogP-0.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.13
LogP ≤ 5-0.07
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 1-hydroxy-1-methoxybutan-2-one?
The IUPAC name of 1-hydroxy-1-methoxybutan-2-one (CID 22400053) is 1-hydroxy-1-methoxybutan-2-one.
What is the SMILES notation for 1-hydroxy-1-methoxybutan-2-one?
The canonical SMILES for 1-hydroxy-1-methoxybutan-2-one is CCC(=O)C(O)OC.
What is the InChIKey of 1-hydroxy-1-methoxybutan-2-one?
The InChIKey is OPDLBKAGIKTAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3/c1-3-4(6)5(7)8-2/h5,7H,3H2,1-2H3.
What are the key properties of 1-hydroxy-1-methoxybutan-2-one?
1-hydroxy-1-methoxybutan-2-one has a molecular weight of 118.13 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-methoxybutan-2-one is sourced from PubChem (CID 22400053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).