2-(dimethoxymethyl)-4,4-dimethoxybutanal

C9H18O5 — CID 14669446

IUPAC2-(dimethoxymethyl)-4,4-dimethoxybutanal
SMILESCOC(CC(C=O)C(OC)OC)OC
InChIInChI=1S/C9H18O5/c1-11-8(12-2)5-7(6-10)9(13-3)14-4/h6-9H,5H2,1-4H3
InChIKeyKHPQTJKFUSWIFJ-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.43
Rot. Bonds8

About 2-(dimethoxymethyl)-4,4-dimethoxybutanal

2-(dimethoxymethyl)-4,4-dimethoxybutanal (PubChem CID 14669446) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-(dimethoxymethyl)-4,4-dimethoxybutanal.

Molecular Properties

Compound Name2-(dimethoxymethyl)-4,4-dimethoxybutanal
PubChem CID14669446
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name2-(dimethoxymethyl)-4,4-dimethoxybutanal
SMILESCOC(CC(C=O)C(OC)OC)OC
InChIInChI=1S/C9H18O5/c1-11-8(12-2)5-7(6-10)9(13-3)14-4/h6-9H,5H2,1-4H3
InChIKeyKHPQTJKFUSWIFJ-UHFFFAOYSA-N
XLogP0.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(dimethoxymethyl)-4,4-dimethoxybutanal 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-(dimethoxymethyl)-4,4-dimethoxybutanal?
The IUPAC name of 2-(dimethoxymethyl)-4,4-dimethoxybutanal (CID 14669446) is 2-(dimethoxymethyl)-4,4-dimethoxybutanal.
What is the SMILES notation for 2-(dimethoxymethyl)-4,4-dimethoxybutanal?
The canonical SMILES for 2-(dimethoxymethyl)-4,4-dimethoxybutanal is COC(CC(C=O)C(OC)OC)OC.
What is the InChIKey of 2-(dimethoxymethyl)-4,4-dimethoxybutanal?
The InChIKey is KHPQTJKFUSWIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5/c1-11-8(12-2)5-7(6-10)9(13-3)14-4/h6-9H,5H2,1-4H3.
What are the key properties of 2-(dimethoxymethyl)-4,4-dimethoxybutanal?
2-(dimethoxymethyl)-4,4-dimethoxybutanal has a molecular weight of 206.24 g/mol, XLogP of 0.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethoxymethyl)-4,4-dimethoxybutanal is sourced from PubChem (CID 14669446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).