3-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzaldehyde

C20H24O3 — CID 20986486

IUPAC3-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzaldehyde
SMILESCc1ccc(OCCOc2cccc(C=O)c2)c(C(C)(C)C)c1
InChIInChI=1S/C20H24O3/c1-15-8-9-19(18(12-15)20(2,3)4)23-11-10-22-17-7-5-6-16(13-17)14-21/h5-9,12-14H,10-11H2,1-4H3
InChIKeyQERPBSMMOPQILT-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.56
Rot. Bonds6

About 3-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzaldehyde

3-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzaldehyde (PubChem CID 20986486) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzaldehyde
PubChem CID20986486
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name3-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzaldehyde
SMILESCc1ccc(OCCOc2cccc(C=O)c2)c(C(C)(C)C)c1
InChIInChI=1S/C20H24O3/c1-15-8-9-19(18(12-15)20(2,3)4)23-11-10-22-17-7-5-6-16(13-17)14-21/h5-9,12-14H,10-11H2,1-4H3
InChIKeyQERPBSMMOPQILT-UHFFFAOYSA-N
XLogP4.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.56
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 3-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzaldehyde?
The IUPAC name of 3-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzaldehyde (CID 20986486) is 3-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzaldehyde.
What is the SMILES notation for 3-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzaldehyde?
The canonical SMILES for 3-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzaldehyde is Cc1ccc(OCCOc2cccc(C=O)c2)c(C(C)(C)C)c1.
What is the InChIKey of 3-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzaldehyde?
The InChIKey is QERPBSMMOPQILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-15-8-9-19(18(12-15)20(2,3)4)23-11-10-22-17-7-5-6-16(13-17)14-21/h5-9,12-14H,10-11H2,1-4H3.
What are the key properties of 3-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzaldehyde?
3-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzaldehyde has a molecular weight of 312.41 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzaldehyde is sourced from PubChem (CID 20986486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).