2-(2-oxoethoxy)-3-propan-2-yloxypropanal

C8H14O4 — CID 134460023

IUPAC2-(2-oxoethoxy)-3-propan-2-yloxypropanal
SMILESCC(C)OCC(C=O)OCC=O
InChIInChI=1S/C8H14O4/c1-7(2)12-6-8(5-10)11-4-3-9/h3,5,7-8H,4,6H2,1-2H3
InChIKeyNVUOVYFMGKTCMC-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.19
Rot. Bonds7

About 2-(2-oxoethoxy)-3-propan-2-yloxypropanal

2-(2-oxoethoxy)-3-propan-2-yloxypropanal (PubChem CID 134460023) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-(2-oxoethoxy)-3-propan-2-yloxypropanal.

Molecular Properties

Compound Name2-(2-oxoethoxy)-3-propan-2-yloxypropanal
PubChem CID134460023
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name2-(2-oxoethoxy)-3-propan-2-yloxypropanal
SMILESCC(C)OCC(C=O)OCC=O
InChIInChI=1S/C8H14O4/c1-7(2)12-6-8(5-10)11-4-3-9/h3,5,7-8H,4,6H2,1-2H3
InChIKeyNVUOVYFMGKTCMC-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 2-(2-oxoethoxy)-3-propan-2-yloxypropanal?
The IUPAC name of 2-(2-oxoethoxy)-3-propan-2-yloxypropanal (CID 134460023) is 2-(2-oxoethoxy)-3-propan-2-yloxypropanal.
What is the SMILES notation for 2-(2-oxoethoxy)-3-propan-2-yloxypropanal?
The canonical SMILES for 2-(2-oxoethoxy)-3-propan-2-yloxypropanal is CC(C)OCC(C=O)OCC=O.
What is the InChIKey of 2-(2-oxoethoxy)-3-propan-2-yloxypropanal?
The InChIKey is NVUOVYFMGKTCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-7(2)12-6-8(5-10)11-4-3-9/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of 2-(2-oxoethoxy)-3-propan-2-yloxypropanal?
2-(2-oxoethoxy)-3-propan-2-yloxypropanal 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 2-(2-oxoethoxy)-3-propan-2-yloxypropanal is sourced from PubChem (CID 134460023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).