3-(hydroxymethoxy)-2,2-dimethylpropanal

C6H12O3 — CID 88645327

IUPAC3-(hydroxymethoxy)-2,2-dimethylpropanal
SMILESCC(C)(C=O)COCO
InChIInChI=1S/C6H12O3/c1-6(2,3-7)4-9-5-8/h3,8H,4-5H2,1-2H3
InChIKeyRQHQZAJHHJKXAV-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.18
Rot. Bonds4

About 3-(hydroxymethoxy)-2,2-dimethylpropanal

3-(hydroxymethoxy)-2,2-dimethylpropanal (PubChem CID 88645327) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 3-(hydroxymethoxy)-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-(hydroxymethoxy)-2,2-dimethylpropanal
PubChem CID88645327
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name3-(hydroxymethoxy)-2,2-dimethylpropanal
SMILESCC(C)(C=O)COCO
InChIInChI=1S/C6H12O3/c1-6(2,3-7)4-9-5-8/h3,8H,4-5H2,1-2H3
InChIKeyRQHQZAJHHJKXAV-UHFFFAOYSA-N
XLogP0.18
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 ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethoxy)-2,2-dimethylpropanal?
The IUPAC name of 3-(hydroxymethoxy)-2,2-dimethylpropanal (CID 88645327) is 3-(hydroxymethoxy)-2,2-dimethylpropanal.
What is the SMILES notation for 3-(hydroxymethoxy)-2,2-dimethylpropanal?
The canonical SMILES for 3-(hydroxymethoxy)-2,2-dimethylpropanal is CC(C)(C=O)COCO.
What is the InChIKey of 3-(hydroxymethoxy)-2,2-dimethylpropanal?
The InChIKey is RQHQZAJHHJKXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-6(2,3-7)4-9-5-8/h3,8H,4-5H2,1-2H3.
What are the key properties of 3-(hydroxymethoxy)-2,2-dimethylpropanal?
3-(hydroxymethoxy)-2,2-dimethylpropanal has a molecular weight of 132.16 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethoxy)-2,2-dimethylpropanal is sourced from PubChem (CID 88645327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).