2-(2-acetyl-5-ethoxyphenyl)acetaldehyde

C12H14O3 — CID 53375331

IUPAC2-(2-acetyl-5-ethoxyphenyl)acetaldehyde
SMILESCCOc1ccc(C(C)=O)c(CC=O)c1
InChIInChI=1S/C12H14O3/c1-3-15-11-4-5-12(9(2)14)10(8-11)6-7-13/h4-5,7-8H,3,6H2,1-2H3
InChIKeyIRSSNDXIMOWCDW-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.03
Rot. Bonds5

About 2-(2-acetyl-5-ethoxyphenyl)acetaldehyde

2-(2-acetyl-5-ethoxyphenyl)acetaldehyde (PubChem CID 53375331) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-(2-acetyl-5-ethoxyphenyl)acetaldehyde.

Molecular Properties

Compound Name2-(2-acetyl-5-ethoxyphenyl)acetaldehyde
PubChem CID53375331
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-(2-acetyl-5-ethoxyphenyl)acetaldehyde
SMILESCCOc1ccc(C(C)=O)c(CC=O)c1
InChIInChI=1S/C12H14O3/c1-3-15-11-4-5-12(9(2)14)10(8-11)6-7-13/h4-5,7-8H,3,6H2,1-2H3
InChIKeyIRSSNDXIMOWCDW-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.03
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

2-(4-ethoxy-2-hydroxyphenyl)acetaldehyde
CID 87669895
1-(2,5-diethoxyphenyl)ethanone
CID 4075332
4-methoxy-2-(2-oxoethyl)benzoic acid
CID 75466148
(4-acetyl-3-ethylphenyl) hypofluorite
CID 153392017
1-[4-[(2-bromophenyl)methoxy]-2-ethylphenyl]ethanone
CID 91864376
4-ethoxy-N'-(4-ethoxy-2-hydroxybenzoyl)-2-hydroxybenzohydrazide
CID 20557201
1-[4-(4-ethoxyphenyl)-2-methylphenyl]ethanone
CID 20716256
1-[4-(4-ethoxyphenyl)-2-hydroxyphenyl]ethanone
CID 3584432
1-[2-ethyl-4-[[4-[(E)-2-hydroxyethenyl]phenyl]methoxy]phenyl]ethanone
CID 155703815
1-[4-[(4-bromophenyl)methoxy]-2-ethylphenyl]ethanone
CID 91864406
cyclopropyl-(4-ethoxy-2-ethylphenyl)methanone
CID 82267347
(E)-4-(4-ethoxy-2-ethylphenyl)hex-3-enoic acid
CID 83959100

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-5-ethoxyphenyl)acetaldehyde?
The IUPAC name of 2-(2-acetyl-5-ethoxyphenyl)acetaldehyde (CID 53375331) is 2-(2-acetyl-5-ethoxyphenyl)acetaldehyde.
What is the SMILES notation for 2-(2-acetyl-5-ethoxyphenyl)acetaldehyde?
The canonical SMILES for 2-(2-acetyl-5-ethoxyphenyl)acetaldehyde is CCOc1ccc(C(C)=O)c(CC=O)c1.
What is the InChIKey of 2-(2-acetyl-5-ethoxyphenyl)acetaldehyde?
The InChIKey is IRSSNDXIMOWCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-15-11-4-5-12(9(2)14)10(8-11)6-7-13/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 2-(2-acetyl-5-ethoxyphenyl)acetaldehyde?
2-(2-acetyl-5-ethoxyphenyl)acetaldehyde has a molecular weight of 206.24 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-5-ethoxyphenyl)acetaldehyde is sourced from PubChem (CID 53375331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).