2-(4-hydroxyoxolan-3-yl)-2-methylbutanal

C9H16O3 — CID 130721010

IUPAC2-(4-hydroxyoxolan-3-yl)-2-methylbutanal
SMILESCCC(C)(C=O)C1COCC1O
InChIInChI=1S/C9H16O3/c1-3-9(2,6-10)7-4-12-5-8(7)11/h6-8,11H,3-5H2,1-2H3
InChIKeyWJGOPUFGOXBWJY-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.61
Rot. Bonds3

About 2-(4-hydroxyoxolan-3-yl)-2-methylbutanal

2-(4-hydroxyoxolan-3-yl)-2-methylbutanal (PubChem CID 130721010) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-(4-hydroxyoxolan-3-yl)-2-methylbutanal.

Molecular Properties

Compound Name2-(4-hydroxyoxolan-3-yl)-2-methylbutanal
PubChem CID130721010
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-(4-hydroxyoxolan-3-yl)-2-methylbutanal
SMILESCCC(C)(C=O)C1COCC1O
InChIInChI=1S/C9H16O3/c1-3-9(2,6-10)7-4-12-5-8(7)11/h6-8,11H,3-5H2,1-2H3
InChIKeyWJGOPUFGOXBWJY-UHFFFAOYSA-N
XLogP0.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-hydroxyoxolan-3-yl)-2-methylbutanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyoxolan-3-yl)-2-methylbutanal?
The IUPAC name of 2-(4-hydroxyoxolan-3-yl)-2-methylbutanal (CID 130721010) is 2-(4-hydroxyoxolan-3-yl)-2-methylbutanal.
What is the SMILES notation for 2-(4-hydroxyoxolan-3-yl)-2-methylbutanal?
The canonical SMILES for 2-(4-hydroxyoxolan-3-yl)-2-methylbutanal is CCC(C)(C=O)C1COCC1O.
What is the InChIKey of 2-(4-hydroxyoxolan-3-yl)-2-methylbutanal?
The InChIKey is WJGOPUFGOXBWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-9(2,6-10)7-4-12-5-8(7)11/h6-8,11H,3-5H2,1-2H3.
What are the key properties of 2-(4-hydroxyoxolan-3-yl)-2-methylbutanal?
2-(4-hydroxyoxolan-3-yl)-2-methylbutanal has a molecular weight of 172.22 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyoxolan-3-yl)-2-methylbutanal is sourced from PubChem (CID 130721010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).