3,3-diethoxy-2,2-dimethylpropanal

C9H18O3 — CID 71329785

IUPAC3,3-diethoxy-2,2-dimethylpropanal
SMILESCCOC(OCC)C(C)(C)C=O
InChIInChI=1S/C9H18O3/c1-5-11-8(12-6-2)9(3,4)7-10/h7-8H,5-6H2,1-4H3
InChIKeyPGNQKHXSJOTTAI-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.61
Rot. Bonds6

About 3,3-diethoxy-2,2-dimethylpropanal

3,3-diethoxy-2,2-dimethylpropanal (PubChem CID 71329785) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3,3-diethoxy-2,2-dimethylpropanal.

Molecular Properties

Compound Name3,3-diethoxy-2,2-dimethylpropanal
PubChem CID71329785
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3,3-diethoxy-2,2-dimethylpropanal
SMILESCCOC(OCC)C(C)(C)C=O
InChIInChI=1S/C9H18O3/c1-5-11-8(12-6-2)9(3,4)7-10/h7-8H,5-6H2,1-4H3
InChIKeyPGNQKHXSJOTTAI-UHFFFAOYSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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 3,3-diethoxy-2,2-dimethylpropanal?
The IUPAC name of 3,3-diethoxy-2,2-dimethylpropanal (CID 71329785) is 3,3-diethoxy-2,2-dimethylpropanal.
What is the SMILES notation for 3,3-diethoxy-2,2-dimethylpropanal?
The canonical SMILES for 3,3-diethoxy-2,2-dimethylpropanal is CCOC(OCC)C(C)(C)C=O.
What is the InChIKey of 3,3-diethoxy-2,2-dimethylpropanal?
The InChIKey is PGNQKHXSJOTTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-5-11-8(12-6-2)9(3,4)7-10/h7-8H,5-6H2,1-4H3.
What are the key properties of 3,3-diethoxy-2,2-dimethylpropanal?
3,3-diethoxy-2,2-dimethylpropanal has a molecular weight of 174.24 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-2,2-dimethylpropanal is sourced from PubChem (CID 71329785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).