2-(3-oxobutan-2-yloxy)benzaldehyde

C11H12O3 — CID 23468859

IUPAC2-(3-oxobutan-2-yloxy)benzaldehyde
SMILESCC(=O)C(C)Oc1ccccc1C=O
InChIInChI=1S/C11H12O3/c1-8(13)9(2)14-11-6-4-3-5-10(11)7-12/h3-7,9H,1-2H3
InChIKeyIZFVEDZTIXLVKZ-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.86
Rot. Bonds4

About 2-(3-oxobutan-2-yloxy)benzaldehyde

2-(3-oxobutan-2-yloxy)benzaldehyde (PubChem CID 23468859) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-(3-oxobutan-2-yloxy)benzaldehyde.

Molecular Properties

Compound Name2-(3-oxobutan-2-yloxy)benzaldehyde
PubChem CID23468859
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2-(3-oxobutan-2-yloxy)benzaldehyde
SMILESCC(=O)C(C)Oc1ccccc1C=O
InChIInChI=1S/C11H12O3/c1-8(13)9(2)14-11-6-4-3-5-10(11)7-12/h3-7,9H,1-2H3
InChIKeyIZFVEDZTIXLVKZ-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(2-acetylphenoxy)butan-2-one
CID 82312052
(2S)-2-(2-formylphenoxy)-N-(2-phenylphenyl)propanamide
CID 7762821
(2S)-2-(2-formylphenoxy)-N-naphthalen-2-ylpropanamide
CID 7762913
N-[1-(2-formylphenoxy)-2-phenylethyl]acetamide
CID 87535950
2-(2-formylphenoxy)butanamide
CID 62900622
ethyl 2-fluoro-2-(2-formylphenoxy)acetate
CID 146450641
(2R)-N-(2,5-dichlorophenyl)-2-(2-formylphenoxy)propanamide
CID 7762826
methyl 2-(2-formylphenoxy)-2-phenylacetate
CID 87797080
(2S)-N-(2-chloro-4-fluorophenyl)-2-(2-formylphenoxy)propanamide
CID 7762785
(2S)-N-(1,3-benzodioxol-5-yl)-2-(2-formylphenoxy)propanamide
CID 7762815
(2-formylphenyl) 3-methylpentanoate
CID 145320755
(2-acetylphenyl) (2-formylphenyl) carbonate;ethene
CID 142249621

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutan-2-yloxy)benzaldehyde?
The IUPAC name of 2-(3-oxobutan-2-yloxy)benzaldehyde (CID 23468859) is 2-(3-oxobutan-2-yloxy)benzaldehyde.
What is the SMILES notation for 2-(3-oxobutan-2-yloxy)benzaldehyde?
The canonical SMILES for 2-(3-oxobutan-2-yloxy)benzaldehyde is CC(=O)C(C)Oc1ccccc1C=O.
What is the InChIKey of 2-(3-oxobutan-2-yloxy)benzaldehyde?
The InChIKey is IZFVEDZTIXLVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-8(13)9(2)14-11-6-4-3-5-10(11)7-12/h3-7,9H,1-2H3.
What are the key properties of 2-(3-oxobutan-2-yloxy)benzaldehyde?
2-(3-oxobutan-2-yloxy)benzaldehyde has a molecular weight of 192.21 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutan-2-yloxy)benzaldehyde is sourced from PubChem (CID 23468859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).