4-hydroxy-3-methylbutanal

C5H10O2 — CID 544596

IUPAC4-hydroxy-3-methylbutanal
SMILESCC(CO)CC=O
InChIInChI=1S/C5H10O2/c1-5(4-7)2-3-6/h3,5,7H,2,4H2,1H3
InChIKeyRWXBAXNFTXQJAY-UHFFFAOYSA-N
MW102.13 g/mol
LogP0.20
Rot. Bonds3

About 4-hydroxy-3-methylbutanal

4-hydroxy-3-methylbutanal (PubChem CID 544596) has the molecular formula C5H10O2 and a molecular weight of 102.13 g/mol. Its IUPAC name is 4-hydroxy-3-methylbutanal.

Molecular Properties

Compound Name4-hydroxy-3-methylbutanal
PubChem CID544596
Molecular FormulaC5H10O2
Molecular Weight102.13 g/mol
Exact Mass102.07
IUPAC Name4-hydroxy-3-methylbutanal
SMILESCC(CO)CC=O
InChIInChI=1S/C5H10O2/c1-5(4-7)2-3-6/h3,5,7H,2,4H2,1H3
InChIKeyRWXBAXNFTXQJAY-UHFFFAOYSA-N
XLogP0.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.13
LogP ≤ 50.20
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 4-hydroxy-3-methylbutanal?
The IUPAC name of 4-hydroxy-3-methylbutanal (CID 544596) is 4-hydroxy-3-methylbutanal.
What is the SMILES notation for 4-hydroxy-3-methylbutanal?
The canonical SMILES for 4-hydroxy-3-methylbutanal is CC(CO)CC=O.
What is the InChIKey of 4-hydroxy-3-methylbutanal?
The InChIKey is RWXBAXNFTXQJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2/c1-5(4-7)2-3-6/h3,5,7H,2,4H2,1H3.
What are the key properties of 4-hydroxy-3-methylbutanal?
4-hydroxy-3-methylbutanal has a molecular weight of 102.13 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methylbutanal is sourced from PubChem (CID 544596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).