3-hydroxy-4-methoxy-3-methylbutanal

C6H12O3 — CID 79576986

IUPAC3-hydroxy-4-methoxy-3-methylbutanal
SMILESCOCC(C)(O)CC=O
InChIInChI=1S/C6H12O3/c1-6(8,3-4-7)5-9-2/h4,8H,3,5H2,1-2H3
InChIKeyYZOOKQBJYCCMKE-UHFFFAOYSA-N
MW132.16 g/mol
LogP-0.03
Rot. Bonds4

About 3-hydroxy-4-methoxy-3-methylbutanal

3-hydroxy-4-methoxy-3-methylbutanal (PubChem CID 79576986) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 3-hydroxy-4-methoxy-3-methylbutanal.

Molecular Properties

Compound Name3-hydroxy-4-methoxy-3-methylbutanal
PubChem CID79576986
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name3-hydroxy-4-methoxy-3-methylbutanal
SMILESCOCC(C)(O)CC=O
InChIInChI=1S/C6H12O3/c1-6(8,3-4-7)5-9-2/h4,8H,3,5H2,1-2H3
InChIKeyYZOOKQBJYCCMKE-UHFFFAOYSA-N
XLogP-0.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 5-0.03
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 3-hydroxy-4-methoxy-3-methylbutanal?
The IUPAC name of 3-hydroxy-4-methoxy-3-methylbutanal (CID 79576986) is 3-hydroxy-4-methoxy-3-methylbutanal.
What is the SMILES notation for 3-hydroxy-4-methoxy-3-methylbutanal?
The canonical SMILES for 3-hydroxy-4-methoxy-3-methylbutanal is COCC(C)(O)CC=O.
What is the InChIKey of 3-hydroxy-4-methoxy-3-methylbutanal?
The InChIKey is YZOOKQBJYCCMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-6(8,3-4-7)5-9-2/h4,8H,3,5H2,1-2H3.
What are the key properties of 3-hydroxy-4-methoxy-3-methylbutanal?
3-hydroxy-4-methoxy-3-methylbutanal has a molecular weight of 132.16 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methoxy-3-methylbutanal is sourced from PubChem (CID 79576986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).