1-(hydroxymethoxy)butan-2-one

C5H10O3 — CID 57142779

IUPAC1-(hydroxymethoxy)butan-2-one
SMILESCCC(=O)COCO
InChIInChI=1S/C5H10O3/c1-2-5(7)3-8-4-6/h6H,2-4H2,1H3
InChIKeyLRLMJPJEDGZROO-UHFFFAOYSA-N
MW118.13 g/mol
LogP-0.07
Rot. Bonds4

About 1-(hydroxymethoxy)butan-2-one

1-(hydroxymethoxy)butan-2-one (PubChem CID 57142779) has the molecular formula C5H10O3 and a molecular weight of 118.13 g/mol. Its IUPAC name is 1-(hydroxymethoxy)butan-2-one.

Molecular Properties

Compound Name1-(hydroxymethoxy)butan-2-one
PubChem CID57142779
Molecular FormulaC5H10O3
Molecular Weight118.13 g/mol
Exact Mass118.06
IUPAC Name1-(hydroxymethoxy)butan-2-one
SMILESCCC(=O)COCO
InChIInChI=1S/C5H10O3/c1-2-5(7)3-8-4-6/h6H,2-4H2,1H3
InChIKeyLRLMJPJEDGZROO-UHFFFAOYSA-N
XLogP-0.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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'}

Analyze 1-(hydroxymethoxy)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-(hydroxymethoxy)butan-2-one?
The IUPAC name of 1-(hydroxymethoxy)butan-2-one (CID 57142779) is 1-(hydroxymethoxy)butan-2-one.
What is the SMILES notation for 1-(hydroxymethoxy)butan-2-one?
The canonical SMILES for 1-(hydroxymethoxy)butan-2-one is CCC(=O)COCO.
What is the InChIKey of 1-(hydroxymethoxy)butan-2-one?
The InChIKey is LRLMJPJEDGZROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3/c1-2-5(7)3-8-4-6/h6H,2-4H2,1H3.
What are the key properties of 1-(hydroxymethoxy)butan-2-one?
1-(hydroxymethoxy)butan-2-one has a molecular weight of 118.13 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethoxy)butan-2-one is sourced from PubChem (CID 57142779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).