5-methyl-2-(2-phenoxyethoxy)benzaldehyde

C16H16O3 — CID 54794871

IUPAC5-methyl-2-(2-phenoxyethoxy)benzaldehyde
SMILESCc1ccc(OCCOc2ccccc2)c(C=O)c1
InChIInChI=1S/C16H16O3/c1-13-7-8-16(14(11-13)12-17)19-10-9-18-15-5-3-2-4-6-15/h2-8,11-12H,9-10H2,1H3
InChIKeyRCZBNIIQCYPJNI-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.27
Rot. Bonds6

About 5-methyl-2-(2-phenoxyethoxy)benzaldehyde

5-methyl-2-(2-phenoxyethoxy)benzaldehyde (PubChem CID 54794871) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 5-methyl-2-(2-phenoxyethoxy)benzaldehyde.

Molecular Properties

Compound Name5-methyl-2-(2-phenoxyethoxy)benzaldehyde
PubChem CID54794871
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name5-methyl-2-(2-phenoxyethoxy)benzaldehyde
SMILESCc1ccc(OCCOc2ccccc2)c(C=O)c1
InChIInChI=1S/C16H16O3/c1-13-7-8-16(14(11-13)12-17)19-10-9-18-15-5-3-2-4-6-15/h2-8,11-12H,9-10H2,1H3
InChIKeyRCZBNIIQCYPJNI-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.27
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 5-methyl-2-(2-phenoxyethoxy)benzaldehyde?
The IUPAC name of 5-methyl-2-(2-phenoxyethoxy)benzaldehyde (CID 54794871) is 5-methyl-2-(2-phenoxyethoxy)benzaldehyde.
What is the SMILES notation for 5-methyl-2-(2-phenoxyethoxy)benzaldehyde?
The canonical SMILES for 5-methyl-2-(2-phenoxyethoxy)benzaldehyde is Cc1ccc(OCCOc2ccccc2)c(C=O)c1.
What is the InChIKey of 5-methyl-2-(2-phenoxyethoxy)benzaldehyde?
The InChIKey is RCZBNIIQCYPJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-13-7-8-16(14(11-13)12-17)19-10-9-18-15-5-3-2-4-6-15/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 5-methyl-2-(2-phenoxyethoxy)benzaldehyde?
5-methyl-2-(2-phenoxyethoxy)benzaldehyde has a molecular weight of 256.30 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-phenoxyethoxy)benzaldehyde is sourced from PubChem (CID 54794871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).