2-[2-(2,3,6-trimethylphenoxy)ethoxy]benzaldehyde

C18H20O3 — CID 20989910

IUPAC2-[2-(2,3,6-trimethylphenoxy)ethoxy]benzaldehyde
SMILESCc1ccc(C)c(OCCOc2ccccc2C=O)c1C
InChIInChI=1S/C18H20O3/c1-13-8-9-14(2)18(15(13)3)21-11-10-20-17-7-5-4-6-16(17)12-19/h4-9,12H,10-11H2,1-3H3
InChIKeyDAYRNYOMZQGBAF-UHFFFAOYSA-N
MW284.35 g/mol
LogP3.88
Rot. Bonds6

About 2-[2-(2,3,6-trimethylphenoxy)ethoxy]benzaldehyde

2-[2-(2,3,6-trimethylphenoxy)ethoxy]benzaldehyde (PubChem CID 20989910) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is 2-[2-(2,3,6-trimethylphenoxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name2-[2-(2,3,6-trimethylphenoxy)ethoxy]benzaldehyde
PubChem CID20989910
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Name2-[2-(2,3,6-trimethylphenoxy)ethoxy]benzaldehyde
SMILESCc1ccc(C)c(OCCOc2ccccc2C=O)c1C
InChIInChI=1S/C18H20O3/c1-13-8-9-14(2)18(15(13)3)21-11-10-20-17-7-5-4-6-16(17)12-19/h4-9,12H,10-11H2,1-3H3
InChIKeyDAYRNYOMZQGBAF-UHFFFAOYSA-N
XLogP3.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.88
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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Related Compounds

2-(2,3,6-trimethylphenoxy)benzaldehyde
CID 43345612
2-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 20985626
2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993620
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine
CID 20989180
2-(4-hydroxybutoxy)benzaldehyde
CID 60773519
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
2-[2-[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]benzaldehyde
CID 11389108
5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde
CID 20993241
2-(3-phenoxypropoxy)benzaldehyde
CID 60665355
2-[5-(dimethylamino)pentoxy]benzaldehyde
CID 21404637
2-[(4-methylphenyl)methoxy]benzaldehyde
CID 693304

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3,6-trimethylphenoxy)ethoxy]benzaldehyde?
The IUPAC name of 2-[2-(2,3,6-trimethylphenoxy)ethoxy]benzaldehyde (CID 20989910) is 2-[2-(2,3,6-trimethylphenoxy)ethoxy]benzaldehyde.
What is the SMILES notation for 2-[2-(2,3,6-trimethylphenoxy)ethoxy]benzaldehyde?
The canonical SMILES for 2-[2-(2,3,6-trimethylphenoxy)ethoxy]benzaldehyde is Cc1ccc(C)c(OCCOc2ccccc2C=O)c1C.
What is the InChIKey of 2-[2-(2,3,6-trimethylphenoxy)ethoxy]benzaldehyde?
The InChIKey is DAYRNYOMZQGBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-13-8-9-14(2)18(15(13)3)21-11-10-20-17-7-5-4-6-16(17)12-19/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 2-[2-(2,3,6-trimethylphenoxy)ethoxy]benzaldehyde?
2-[2-(2,3,6-trimethylphenoxy)ethoxy]benzaldehyde has a molecular weight of 284.35 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3,6-trimethylphenoxy)ethoxy]benzaldehyde is sourced from PubChem (CID 20989910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).