3-ethoxy-2-ethylpentanedial

C9H16O3 — CID 22151104

IUPAC3-ethoxy-2-ethylpentanedial
SMILESCCOC(CC=O)C(C=O)CC
InChIInChI=1S/C9H16O3/c1-3-8(7-11)9(5-6-10)12-4-2/h6-9H,3-5H2,1-2H3
InChIKeyUNRSXTSXISRCDZ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.21
Rot. Bonds7

About 3-ethoxy-2-ethylpentanedial

3-ethoxy-2-ethylpentanedial (PubChem CID 22151104) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-ethoxy-2-ethylpentanedial.

Molecular Properties

Compound Name3-ethoxy-2-ethylpentanedial
PubChem CID22151104
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-ethoxy-2-ethylpentanedial
SMILESCCOC(CC=O)C(C=O)CC
InChIInChI=1S/C9H16O3/c1-3-8(7-11)9(5-6-10)12-4-2/h6-9H,3-5H2,1-2H3
InChIKeyUNRSXTSXISRCDZ-UHFFFAOYSA-N
XLogP1.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-ethylpentanedial?
The IUPAC name of 3-ethoxy-2-ethylpentanedial (CID 22151104) is 3-ethoxy-2-ethylpentanedial.
What is the SMILES notation for 3-ethoxy-2-ethylpentanedial?
The canonical SMILES for 3-ethoxy-2-ethylpentanedial is CCOC(CC=O)C(C=O)CC.
What is the InChIKey of 3-ethoxy-2-ethylpentanedial?
The InChIKey is UNRSXTSXISRCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-8(7-11)9(5-6-10)12-4-2/h6-9H,3-5H2,1-2H3.
What are the key properties of 3-ethoxy-2-ethylpentanedial?
3-ethoxy-2-ethylpentanedial has a molecular weight of 172.22 g/mol, XLogP of 1.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-ethylpentanedial is sourced from PubChem (CID 22151104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).