3-hydroxy-3-methylbutanal

C5H10O2 — CID 11051591

IUPAC3-hydroxy-3-methylbutanal
SMILESCC(C)(O)CC=O
InChIInChI=1S/C5H10O2/c1-5(2,7)3-4-6/h4,7H,3H2,1-2H3
InChIKeyFXFBPKDQLDOIRG-UHFFFAOYSA-N
MW102.13 g/mol
LogP0.35
Rot. Bonds2

About 3-hydroxy-3-methylbutanal

3-hydroxy-3-methylbutanal (PubChem CID 11051591) has the molecular formula C5H10O2 and a molecular weight of 102.13 g/mol. Its IUPAC name is 3-hydroxy-3-methylbutanal.

Molecular Properties

Compound Name3-hydroxy-3-methylbutanal
PubChem CID11051591
Molecular FormulaC5H10O2
Molecular Weight102.13 g/mol
Exact Mass102.07
IUPAC Name3-hydroxy-3-methylbutanal
SMILESCC(C)(O)CC=O
InChIInChI=1S/C5H10O2/c1-5(2,7)3-4-6/h4,7H,3H2,1-2H3
InChIKeyFXFBPKDQLDOIRG-UHFFFAOYSA-N
XLogP0.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.13
LogP ≤ 50.35
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-hydroxy-3-methylbutanal?
The IUPAC name of 3-hydroxy-3-methylbutanal (CID 11051591) is 3-hydroxy-3-methylbutanal.
What is the SMILES notation for 3-hydroxy-3-methylbutanal?
The canonical SMILES for 3-hydroxy-3-methylbutanal is CC(C)(O)CC=O.
What is the InChIKey of 3-hydroxy-3-methylbutanal?
The InChIKey is FXFBPKDQLDOIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2/c1-5(2,7)3-4-6/h4,7H,3H2,1-2H3.
What are the key properties of 3-hydroxy-3-methylbutanal?
3-hydroxy-3-methylbutanal has a molecular weight of 102.13 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methylbutanal is sourced from PubChem (CID 11051591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).