3-ethoxy-2-methoxypentanedial

C8H14O4 — CID 54524957

IUPAC3-ethoxy-2-methoxypentanedial
SMILESCCOC(CC=O)C(C=O)OC
InChIInChI=1S/C8H14O4/c1-3-12-7(4-5-9)8(6-10)11-2/h5-8H,3-4H2,1-2H3
InChIKeyYSMHGANYTYAANX-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.19
Rot. Bonds7

About 3-ethoxy-2-methoxypentanedial

3-ethoxy-2-methoxypentanedial (PubChem CID 54524957) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 3-ethoxy-2-methoxypentanedial.

Molecular Properties

Compound Name3-ethoxy-2-methoxypentanedial
PubChem CID54524957
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name3-ethoxy-2-methoxypentanedial
SMILESCCOC(CC=O)C(C=O)OC
InChIInChI=1S/C8H14O4/c1-3-12-7(4-5-9)8(6-10)11-2/h5-8H,3-4H2,1-2H3
InChIKeyYSMHGANYTYAANX-UHFFFAOYSA-N
XLogP0.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxypentanedial?
The IUPAC name of 3-ethoxy-2-methoxypentanedial (CID 54524957) is 3-ethoxy-2-methoxypentanedial.
What is the SMILES notation for 3-ethoxy-2-methoxypentanedial?
The canonical SMILES for 3-ethoxy-2-methoxypentanedial is CCOC(CC=O)C(C=O)OC.
What is the InChIKey of 3-ethoxy-2-methoxypentanedial?
The InChIKey is YSMHGANYTYAANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-3-12-7(4-5-9)8(6-10)11-2/h5-8H,3-4H2,1-2H3.
What are the key properties of 3-ethoxy-2-methoxypentanedial?
3-ethoxy-2-methoxypentanedial has a molecular weight of 174.20 g/mol, XLogP of 0.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methoxypentanedial is sourced from PubChem (CID 54524957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).