2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]acetaldehyde

C14H20O3 — CID 19826502

IUPAC2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]acetaldehyde
SMILESCCOCCc1ccc(OCC=O)c(C)c1C
InChIInChI=1S/C14H20O3/c1-4-16-9-7-13-5-6-14(17-10-8-15)12(3)11(13)2/h5-6,8H,4,7,9-10H2,1-3H3
InChIKeyBCMMZPQNOMYAFY-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.46
Rot. Bonds7

About 2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]acetaldehyde

2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]acetaldehyde (PubChem CID 19826502) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]acetaldehyde
PubChem CID19826502
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]acetaldehyde
SMILESCCOCCc1ccc(OCC=O)c(C)c1C
InChIInChI=1S/C14H20O3/c1-4-16-9-7-13-5-6-14(17-10-8-15)12(3)11(13)2/h5-6,8H,4,7,9-10H2,1-3H3
InChIKeyBCMMZPQNOMYAFY-UHFFFAOYSA-N
XLogP2.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]acetaldehyde?
The IUPAC name of 2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]acetaldehyde (CID 19826502) is 2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]acetaldehyde.
What is the SMILES notation for 2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]acetaldehyde?
The canonical SMILES for 2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]acetaldehyde is CCOCCc1ccc(OCC=O)c(C)c1C.
What is the InChIKey of 2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]acetaldehyde?
The InChIKey is BCMMZPQNOMYAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-16-9-7-13-5-6-14(17-10-8-15)12(3)11(13)2/h5-6,8H,4,7,9-10H2,1-3H3.
What are the key properties of 2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]acetaldehyde?
2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]acetaldehyde has a molecular weight of 236.31 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]acetaldehyde is sourced from PubChem (CID 19826502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).