4-ethoxy-3,3-dimethylbutanal

C8H16O2 — CID 115011601

IUPAC4-ethoxy-3,3-dimethylbutanal
SMILESCCOCC(C)(C)CC=O
InChIInChI=1S/C8H16O2/c1-4-10-7-8(2,3)5-6-9/h6H,4-5,7H2,1-3H3
InChIKeyYWLXPPAHJPTEHM-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.64
Rot. Bonds5

About 4-ethoxy-3,3-dimethylbutanal

4-ethoxy-3,3-dimethylbutanal (PubChem CID 115011601) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 4-ethoxy-3,3-dimethylbutanal.

Molecular Properties

Compound Name4-ethoxy-3,3-dimethylbutanal
PubChem CID115011601
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name4-ethoxy-3,3-dimethylbutanal
SMILESCCOCC(C)(C)CC=O
InChIInChI=1S/C8H16O2/c1-4-10-7-8(2,3)5-6-9/h6H,4-5,7H2,1-3H3
InChIKeyYWLXPPAHJPTEHM-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-ethoxy-3,3-dimethylbutanal with MolForge

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

Launch Full Analysis

Related Compounds

N-(6-ethoxy-3,3,5,5-tetramethylhexyl)formamide
CID 167233671
3-ethoxy-2,2-dimethylpropan-1-ol
CID 12698285
4-amino-3,3-dimethylbutanal
CID 18683027
3-ethoxy-N,N,2,2-tetramethylpropan-1-amine
CID 90227656
ethane;1-ethoxy-2,2-dimethylpropane
CID 155734553
CID 91566338
CID 91566338
N-butyl-4-ethoxy-3,3-dimethylbutan-1-amine
CID 143711406
1-ethoxy-2-methylpent-4-en-2-ol
CID 71384768
azane;1-ethoxy-2,2-dimethyldecane
CID 175176661
N-(3-ethoxy-2,2-dimethylpropyl)hexadecan-1-amine
CID 162756651
3-ethoxy-2,2-dimethylpropanoyl chloride
CID 14459646
3-ethyl-3-sulfanylpentanal
CID 19993473

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3,3-dimethylbutanal?
The IUPAC name of 4-ethoxy-3,3-dimethylbutanal (CID 115011601) is 4-ethoxy-3,3-dimethylbutanal.
What is the SMILES notation for 4-ethoxy-3,3-dimethylbutanal?
The canonical SMILES for 4-ethoxy-3,3-dimethylbutanal is CCOCC(C)(C)CC=O.
What is the InChIKey of 4-ethoxy-3,3-dimethylbutanal?
The InChIKey is YWLXPPAHJPTEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-10-7-8(2,3)5-6-9/h6H,4-5,7H2,1-3H3.
What are the key properties of 4-ethoxy-3,3-dimethylbutanal?
4-ethoxy-3,3-dimethylbutanal has a molecular weight of 144.21 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3,3-dimethylbutanal is sourced from PubChem (CID 115011601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).