3-(1-ethoxyethoxy)butanal

C8H16O3 — CID 542223

IUPAC3-(1-ethoxyethoxy)butanal
SMILESCCOC(C)OC(C)CC=O
InChIInChI=1S/C8H16O3/c1-4-10-8(3)11-7(2)5-6-9/h6-8H,4-5H2,1-3H3
InChIKeyUFABFRXNUHHYCG-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.36
Rot. Bonds6

About 3-(1-ethoxyethoxy)butanal

3-(1-ethoxyethoxy)butanal (PubChem CID 542223) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 3-(1-ethoxyethoxy)butanal.

Molecular Properties

Compound Name3-(1-ethoxyethoxy)butanal
PubChem CID542223
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name3-(1-ethoxyethoxy)butanal
SMILESCCOC(C)OC(C)CC=O
InChIInChI=1S/C8H16O3/c1-4-10-8(3)11-7(2)5-6-9/h6-8H,4-5H2,1-3H3
InChIKeyUFABFRXNUHHYCG-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.36
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-(1-ethoxyethoxy)butanal?
The IUPAC name of 3-(1-ethoxyethoxy)butanal (CID 542223) is 3-(1-ethoxyethoxy)butanal.
What is the SMILES notation for 3-(1-ethoxyethoxy)butanal?
The canonical SMILES for 3-(1-ethoxyethoxy)butanal is CCOC(C)OC(C)CC=O.
What is the InChIKey of 3-(1-ethoxyethoxy)butanal?
The InChIKey is UFABFRXNUHHYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-4-10-8(3)11-7(2)5-6-9/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-(1-ethoxyethoxy)butanal?
3-(1-ethoxyethoxy)butanal has a molecular weight of 160.21 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxyethoxy)butanal is sourced from PubChem (CID 542223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).