2-(3-methoxy-3-methylbutoxy)acetaldehyde

C8H16O3 — CID 44602915

IUPAC2-(3-methoxy-3-methylbutoxy)acetaldehyde
SMILESCOC(C)(C)CCOCC=O
InChIInChI=1S/C8H16O3/c1-8(2,10-3)4-6-11-7-5-9/h5H,4,6-7H2,1-3H3
InChIKeyNECUSNMNQDWANI-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.02
Rot. Bonds6

About 2-(3-methoxy-3-methylbutoxy)acetaldehyde

2-(3-methoxy-3-methylbutoxy)acetaldehyde (PubChem CID 44602915) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 2-(3-methoxy-3-methylbutoxy)acetaldehyde.

Molecular Properties

Compound Name2-(3-methoxy-3-methylbutoxy)acetaldehyde
PubChem CID44602915
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name2-(3-methoxy-3-methylbutoxy)acetaldehyde
SMILESCOC(C)(C)CCOCC=O
InChIInChI=1S/C8H16O3/c1-8(2,10-3)4-6-11-7-5-9/h5H,4,6-7H2,1-3H3
InChIKeyNECUSNMNQDWANI-UHFFFAOYSA-N
XLogP1.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-methoxy-3-methylbutoxy)acetaldehyde 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-(3-methoxy-3-methylbutoxy)acetaldehyde?
The IUPAC name of 2-(3-methoxy-3-methylbutoxy)acetaldehyde (CID 44602915) is 2-(3-methoxy-3-methylbutoxy)acetaldehyde.
What is the SMILES notation for 2-(3-methoxy-3-methylbutoxy)acetaldehyde?
The canonical SMILES for 2-(3-methoxy-3-methylbutoxy)acetaldehyde is COC(C)(C)CCOCC=O.
What is the InChIKey of 2-(3-methoxy-3-methylbutoxy)acetaldehyde?
The InChIKey is NECUSNMNQDWANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-8(2,10-3)4-6-11-7-5-9/h5H,4,6-7H2,1-3H3.
What are the key properties of 2-(3-methoxy-3-methylbutoxy)acetaldehyde?
2-(3-methoxy-3-methylbutoxy)acetaldehyde has a molecular weight of 160.21 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methylbutoxy)acetaldehyde is sourced from PubChem (CID 44602915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).