2-(1-ethoxyethenyl)-4-oxopentanal

C9H14O3 — CID 89293574

IUPAC2-(1-ethoxyethenyl)-4-oxopentanal
SMILESC=C(OCC)C(C=O)CC(C)=O
InChIInChI=1S/C9H14O3/c1-4-12-8(3)9(6-10)5-7(2)11/h6,9H,3-5H2,1-2H3
InChIKeyPTWJVMTWWQDGDQ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.33
Rot. Bonds6

About 2-(1-ethoxyethenyl)-4-oxopentanal

2-(1-ethoxyethenyl)-4-oxopentanal (PubChem CID 89293574) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-(1-ethoxyethenyl)-4-oxopentanal.

Molecular Properties

Compound Name2-(1-ethoxyethenyl)-4-oxopentanal
PubChem CID89293574
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-(1-ethoxyethenyl)-4-oxopentanal
SMILESC=C(OCC)C(C=O)CC(C)=O
InChIInChI=1S/C9H14O3/c1-4-12-8(3)9(6-10)5-7(2)11/h6,9H,3-5H2,1-2H3
InChIKeyPTWJVMTWWQDGDQ-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxyethenyl)-4-oxopentanal?
The IUPAC name of 2-(1-ethoxyethenyl)-4-oxopentanal (CID 89293574) is 2-(1-ethoxyethenyl)-4-oxopentanal.
What is the SMILES notation for 2-(1-ethoxyethenyl)-4-oxopentanal?
The canonical SMILES for 2-(1-ethoxyethenyl)-4-oxopentanal is C=C(OCC)C(C=O)CC(C)=O.
What is the InChIKey of 2-(1-ethoxyethenyl)-4-oxopentanal?
The InChIKey is PTWJVMTWWQDGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-12-8(3)9(6-10)5-7(2)11/h6,9H,3-5H2,1-2H3.
What are the key properties of 2-(1-ethoxyethenyl)-4-oxopentanal?
2-(1-ethoxyethenyl)-4-oxopentanal has a molecular weight of 170.21 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyethenyl)-4-oxopentanal is sourced from PubChem (CID 89293574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).