3-hydroxybutanal

C4H8O2 — CID 7897

IUPAC3-hydroxybutanal
SMILESCC(O)CC=O
InChIInChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3
InChIKeyHSJKGGMUJITCBW-UHFFFAOYSA-N
MW88.11 g/mol
LogP-0.04
Rot. Bonds2

About 3-hydroxybutanal

3-hydroxybutanal (PubChem CID 7897) has the molecular formula C4H8O2 and a molecular weight of 88.11 g/mol. Its IUPAC name is 3-hydroxybutanal.

Molecular Properties

Compound Name3-hydroxybutanal
PubChem CID7897
Molecular FormulaC4H8O2
Molecular Weight88.11 g/mol
Exact Mass88.05
IUPAC Name3-hydroxybutanal
SMILESCC(O)CC=O
InChIInChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3
InChIKeyHSJKGGMUJITCBW-UHFFFAOYSA-N
XLogP-0.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.11
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutanal?
The IUPAC name of 3-hydroxybutanal (CID 7897) is 3-hydroxybutanal.
What is the SMILES notation for 3-hydroxybutanal?
The canonical SMILES for 3-hydroxybutanal is CC(O)CC=O.
What is the InChIKey of 3-hydroxybutanal?
The InChIKey is HSJKGGMUJITCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3.
What are the key properties of 3-hydroxybutanal?
3-hydroxybutanal has a molecular weight of 88.11 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutanal is sourced from PubChem (CID 7897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).