3-(3-ethoxyphenyl)-3-oxopropanal

C11H12O3 — CID 55266464

IUPAC3-(3-ethoxyphenyl)-3-oxopropanal
SMILESCCOc1cccc(C(=O)CC=O)c1
InChIInChI=1S/C11H12O3/c1-2-14-10-5-3-4-9(8-10)11(13)6-7-12/h3-5,7-8H,2,6H2,1H3
InChIKeyQZFIHQABYPXYDF-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.86
Rot. Bonds5

About 3-(3-ethoxyphenyl)-3-oxopropanal

3-(3-ethoxyphenyl)-3-oxopropanal (PubChem CID 55266464) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-3-oxopropanal.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-3-oxopropanal
PubChem CID55266464
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name3-(3-ethoxyphenyl)-3-oxopropanal
SMILESCCOc1cccc(C(=O)CC=O)c1
InChIInChI=1S/C11H12O3/c1-2-14-10-5-3-4-9(8-10)11(13)6-7-12/h3-5,7-8H,2,6H2,1H3
InChIKeyQZFIHQABYPXYDF-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethoxyphenyl)-2-oxoacetaldehyde
CID 19004915
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]ethyl]benzamide
CID 4958095
methyl 3-ethoxybenzoate
CID 3267781
4-ethoxy-1-(3-ethoxyphenyl)butan-1-one
CID 105122439
3-(3-hydroxyphenyl)-3-oxopropanal
CID 115012898
1-buta-1,3-dien-2-yl-3-ethoxybenzene
CID 123164385
2-(4-chlorophenoxy)-1-(3-ethoxyphenyl)ethanone
CID 105122407
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
(3-ethoxyphenyl) prop-2-enoate
CID 54380290
3-ethoxy-N-[3-[(3-ethoxybenzoyl)amino]propyl]benzamide
CID 4958099
bromobenzene;3-ethoxybenzoic acid
CID 174626248
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]phenyl]benzamide
CID 4958088

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)-3-oxopropanal?
The IUPAC name of 3-(3-ethoxyphenyl)-3-oxopropanal (CID 55266464) is 3-(3-ethoxyphenyl)-3-oxopropanal.
What is the SMILES notation for 3-(3-ethoxyphenyl)-3-oxopropanal?
The canonical SMILES for 3-(3-ethoxyphenyl)-3-oxopropanal is CCOc1cccc(C(=O)CC=O)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-3-oxopropanal?
The InChIKey is QZFIHQABYPXYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-14-10-5-3-4-9(8-10)11(13)6-7-12/h3-5,7-8H,2,6H2,1H3.
What are the key properties of 3-(3-ethoxyphenyl)-3-oxopropanal?
3-(3-ethoxyphenyl)-3-oxopropanal has a molecular weight of 192.21 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-3-oxopropanal is sourced from PubChem (CID 55266464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).