2-butoxy-2-ethoxypropanal

C9H18O3 — CID 15353858

IUPAC2-butoxy-2-ethoxypropanal
SMILESCCCCOC(C)(C=O)OCC
InChIInChI=1S/C9H18O3/c1-4-6-7-12-9(3,8-10)11-5-2/h8H,4-7H2,1-3H3
InChIKeyORGKICHVQVPPRB-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.75
Rot. Bonds7

About 2-butoxy-2-ethoxypropanal

2-butoxy-2-ethoxypropanal (PubChem CID 15353858) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-butoxy-2-ethoxypropanal.

Molecular Properties

Compound Name2-butoxy-2-ethoxypropanal
PubChem CID15353858
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name2-butoxy-2-ethoxypropanal
SMILESCCCCOC(C)(C=O)OCC
InChIInChI=1S/C9H18O3/c1-4-6-7-12-9(3,8-10)11-5-2/h8H,4-7H2,1-3H3
InChIKeyORGKICHVQVPPRB-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[butoxy(diethoxy)methyl]silane
CID 3022902
2,2,2-trihexoxyacetaldehyde
CID 88826510
4-(2-methylhexan-2-yloxy)butanal
CID 87079599
2,2-di(tetradecoxy)propylideneazanium bromide
CID 157322618
1-(1-butoxy-1-phosphorosoethoxy)butane
CID 54326502
(E)-4-butoxy-4-methylpent-2-ene
CID 89120726
5,6-dibutoxy-5,6-dimethyldecane
CID 152500539
2,2-dibutoxypropan-1-ol
CID 145497919
1-butoxy-N-(1-butoxy-1-ethoxypropyl)-1-ethoxypropan-1-amine
CID 173191713
1-[dibutoxy(tributoxymethoxy)methoxy]butane
CID 150729336
2,2-diethoxynonane
CID 89439020
(1-butoxy-1-ethoxyethyl) thiocyanate
CID 88520477

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-2-ethoxypropanal?
The IUPAC name of 2-butoxy-2-ethoxypropanal (CID 15353858) is 2-butoxy-2-ethoxypropanal.
What is the SMILES notation for 2-butoxy-2-ethoxypropanal?
The canonical SMILES for 2-butoxy-2-ethoxypropanal is CCCCOC(C)(C=O)OCC.
What is the InChIKey of 2-butoxy-2-ethoxypropanal?
The InChIKey is ORGKICHVQVPPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-6-7-12-9(3,8-10)11-5-2/h8H,4-7H2,1-3H3.
What are the key properties of 2-butoxy-2-ethoxypropanal?
2-butoxy-2-ethoxypropanal has a molecular weight of 174.24 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-2-ethoxypropanal is sourced from PubChem (CID 15353858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).