2-(3-ethoxyphenyl)-2-oxoacetaldehyde

C10H10O3 — CID 19004915

IUPAC2-(3-ethoxyphenyl)-2-oxoacetaldehyde
SMILESCCOc1cccc(C(=O)C=O)c1
InChIInChI=1S/C10H10O3/c1-2-13-9-5-3-4-8(6-9)10(12)7-11/h3-7H,2H2,1H3
InChIKeyJLRDFLOUQSXPBJ-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.47
Rot. Bonds4

About 2-(3-ethoxyphenyl)-2-oxoacetaldehyde

2-(3-ethoxyphenyl)-2-oxoacetaldehyde (PubChem CID 19004915) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-(3-ethoxyphenyl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(3-ethoxyphenyl)-2-oxoacetaldehyde
PubChem CID19004915
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name2-(3-ethoxyphenyl)-2-oxoacetaldehyde
SMILESCCOc1cccc(C(=O)C=O)c1
InChIInChI=1S/C10H10O3/c1-2-13-9-5-3-4-8(6-9)10(12)7-11/h3-7H,2H2,1H3
InChIKeyJLRDFLOUQSXPBJ-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxyphenyl)-3-oxopropanal
CID 55266464
methyl 3-ethoxybenzoate
CID 3267781
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]ethyl]benzamide
CID 4958095
3-(2,5-difluorophenyl)-1-(3-ethoxyphenyl)prop-2-en-1-one
CID 75937701
(E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 167993814
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
1-buta-1,3-dien-2-yl-3-ethoxybenzene
CID 123164385
bromobenzene;3-ethoxybenzoic acid
CID 174626248
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]phenyl]benzamide
CID 4958088
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
3-ethoxy-N-[3-[(3-ethoxybenzoyl)amino]propyl]benzamide
CID 4958099

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxyphenyl)-2-oxoacetaldehyde?
The IUPAC name of 2-(3-ethoxyphenyl)-2-oxoacetaldehyde (CID 19004915) is 2-(3-ethoxyphenyl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(3-ethoxyphenyl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(3-ethoxyphenyl)-2-oxoacetaldehyde is CCOc1cccc(C(=O)C=O)c1.
What is the InChIKey of 2-(3-ethoxyphenyl)-2-oxoacetaldehyde?
The InChIKey is JLRDFLOUQSXPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-2-13-9-5-3-4-8(6-9)10(12)7-11/h3-7H,2H2,1H3.
What are the key properties of 2-(3-ethoxyphenyl)-2-oxoacetaldehyde?
2-(3-ethoxyphenyl)-2-oxoacetaldehyde has a molecular weight of 178.19 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxyphenyl)-2-oxoacetaldehyde is sourced from PubChem (CID 19004915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).