4,4-diethoxy-3-methylbutanal

C9H18O3 — CID 66554439

IUPAC4,4-diethoxy-3-methylbutanal
SMILESCCOC(OCC)C(C)CC=O
InChIInChI=1S/C9H18O3/c1-4-11-9(12-5-2)8(3)6-7-10/h7-9H,4-6H2,1-3H3
InChIKeyOPHJQDHSHGPGIW-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.61
Rot. Bonds7

About 4,4-diethoxy-3-methylbutanal

4,4-diethoxy-3-methylbutanal (PubChem CID 66554439) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 4,4-diethoxy-3-methylbutanal.

Molecular Properties

Compound Name4,4-diethoxy-3-methylbutanal
PubChem CID66554439
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name4,4-diethoxy-3-methylbutanal
SMILESCCOC(OCC)C(C)CC=O
InChIInChI=1S/C9H18O3/c1-4-11-9(12-5-2)8(3)6-7-10/h7-9H,4-6H2,1-3H3
InChIKeyOPHJQDHSHGPGIW-UHFFFAOYSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
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 4,4-diethoxy-3-methylbutanal?
The IUPAC name of 4,4-diethoxy-3-methylbutanal (CID 66554439) is 4,4-diethoxy-3-methylbutanal.
What is the SMILES notation for 4,4-diethoxy-3-methylbutanal?
The canonical SMILES for 4,4-diethoxy-3-methylbutanal is CCOC(OCC)C(C)CC=O.
What is the InChIKey of 4,4-diethoxy-3-methylbutanal?
The InChIKey is OPHJQDHSHGPGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-11-9(12-5-2)8(3)6-7-10/h7-9H,4-6H2,1-3H3.
What are the key properties of 4,4-diethoxy-3-methylbutanal?
4,4-diethoxy-3-methylbutanal has a molecular weight of 174.24 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxy-3-methylbutanal is sourced from PubChem (CID 66554439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).