1,1-diethoxyethane;2-[(2,5-dimethylphenoxy)methyl]benzaldehyde

C22H30O4 — CID 87257546

IUPAC1,1-diethoxyethane;2-[(2,5-dimethylphenoxy)methyl]benzaldehyde
SMILESCCOC(C)OCC.Cc1ccc(C)c(OCc2ccccc2C=O)c1
InChIInChI=1S/C16H16O2.C6H14O2/c1-12-7-8-13(2)16(9-12)18-11-15-6-4-3-5-14(15)10-17;1-4-7-6(3)8-5-2/h3-10H,11H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyAIIVFTSCRIYZLM-UHFFFAOYSA-N
MW358.48 g/mol
LogP5.10
Rot. Bonds8

About 1,1-diethoxyethane;2-[(2,5-dimethylphenoxy)methyl]benzaldehyde

1,1-diethoxyethane;2-[(2,5-dimethylphenoxy)methyl]benzaldehyde (PubChem CID 87257546) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1,1-diethoxyethane;2-[(2,5-dimethylphenoxy)methyl]benzaldehyde.

Molecular Properties

Compound Name1,1-diethoxyethane;2-[(2,5-dimethylphenoxy)methyl]benzaldehyde
PubChem CID87257546
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name1,1-diethoxyethane;2-[(2,5-dimethylphenoxy)methyl]benzaldehyde
SMILESCCOC(C)OCC.Cc1ccc(C)c(OCc2ccccc2C=O)c1
InChIInChI=1S/C16H16O2.C6H14O2/c1-12-7-8-13(2)16(9-12)18-11-15-6-4-3-5-14(15)10-17;1-4-7-6(3)8-5-2/h3-10H,11H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyAIIVFTSCRIYZLM-UHFFFAOYSA-N
XLogP5.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4-dimethylphenoxy)methyl]benzaldehyde
CID 19879846
1,1-diethoxyethane;2-[(2,4-diethylphenoxy)methyl]benzaldehyde;ethane-1,2-diol
CID 87257596
1,1-diethoxyethane;2-[(2,6-diethylphenoxy)methyl]benzaldehyde;ethane-1,2-diol
CID 87276338
4-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde
CID 87257562
2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 90113514
2-[[2-(dipropoxymethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 67069161
2-[(2-propan-2-ylphenoxy)methyl]benzaldehyde
CID 87257554
2-[[2-(diiodomethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 90113511
3-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde;ethene
CID 87257616
1-[(2,5-dimethylphenoxy)methyl]naphthalene
CID 78906369
2-[[2-(dibutoxymethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 67069190
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-ethoxyiminoacetamide
CID 74017841

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;2-[(2,5-dimethylphenoxy)methyl]benzaldehyde?
The IUPAC name of 1,1-diethoxyethane;2-[(2,5-dimethylphenoxy)methyl]benzaldehyde (CID 87257546) is 1,1-diethoxyethane;2-[(2,5-dimethylphenoxy)methyl]benzaldehyde.
What is the SMILES notation for 1,1-diethoxyethane;2-[(2,5-dimethylphenoxy)methyl]benzaldehyde?
The canonical SMILES for 1,1-diethoxyethane;2-[(2,5-dimethylphenoxy)methyl]benzaldehyde is CCOC(C)OCC.Cc1ccc(C)c(OCc2ccccc2C=O)c1.
What is the InChIKey of 1,1-diethoxyethane;2-[(2,5-dimethylphenoxy)methyl]benzaldehyde?
The InChIKey is AIIVFTSCRIYZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2.C6H14O2/c1-12-7-8-13(2)16(9-12)18-11-15-6-4-3-5-14(15)10-17;1-4-7-6(3)8-5-2/h3-10H,11H2,1-2H3;6H,4-5H2,1-3H3.
What are the key properties of 1,1-diethoxyethane;2-[(2,5-dimethylphenoxy)methyl]benzaldehyde?
1,1-diethoxyethane;2-[(2,5-dimethylphenoxy)methyl]benzaldehyde has a molecular weight of 358.48 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;2-[(2,5-dimethylphenoxy)methyl]benzaldehyde is sourced from PubChem (CID 87257546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).