acetaldehyde;1-hydroxypropan-2-one

C5H10O3 — CID 159001588

IUPACacetaldehyde;1-hydroxypropan-2-one
SMILESCC(=O)CO.CC=O
InChIInChI=1S/C3H6O2.C2H4O/c1-3(5)2-4;1-2-3/h4H,2H2,1H3;2H,1H3
InChIKeyJRJZPFHODDEQSQ-UHFFFAOYSA-N
MW118.13 g/mol
LogP-0.23
Rot. Bonds1

About acetaldehyde;1-hydroxypropan-2-one

acetaldehyde;1-hydroxypropan-2-one (PubChem CID 159001588) has the molecular formula C5H10O3 and a molecular weight of 118.13 g/mol. Its IUPAC name is acetaldehyde;1-hydroxypropan-2-one.

Molecular Properties

Compound Nameacetaldehyde;1-hydroxypropan-2-one
PubChem CID159001588
Molecular FormulaC5H10O3
Molecular Weight118.13 g/mol
Exact Mass118.06
IUPAC Nameacetaldehyde;1-hydroxypropan-2-one
SMILESCC(=O)CO.CC=O
InChIInChI=1S/C3H6O2.C2H4O/c1-3(5)2-4;1-2-3/h4H,2H2,1H3;2H,1H3
InChIKeyJRJZPFHODDEQSQ-UHFFFAOYSA-N
XLogP-0.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.13
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-hydroxypropan-2-one?
The IUPAC name of acetaldehyde;1-hydroxypropan-2-one (CID 159001588) is acetaldehyde;1-hydroxypropan-2-one.
What is the SMILES notation for acetaldehyde;1-hydroxypropan-2-one?
The canonical SMILES for acetaldehyde;1-hydroxypropan-2-one is CC(=O)CO.CC=O.
What is the InChIKey of acetaldehyde;1-hydroxypropan-2-one?
The InChIKey is JRJZPFHODDEQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.C2H4O/c1-3(5)2-4;1-2-3/h4H,2H2,1H3;2H,1H3.
What are the key properties of acetaldehyde;1-hydroxypropan-2-one?
acetaldehyde;1-hydroxypropan-2-one has a molecular weight of 118.13 g/mol, XLogP of -0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-hydroxypropan-2-one is sourced from PubChem (CID 159001588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).