1,1-diethoxyethane;2-[(2,4-diethylphenoxy)methyl]benzaldehyde;ethane-1,2-diol

C26H40O6 — CID 87257596

IUPAC1,1-diethoxyethane;2-[(2,4-diethylphenoxy)methyl]benzaldehyde;ethane-1,2-diol
SMILESCCOC(C)OCC.CCc1ccc(OCc2ccccc2C=O)c(CC)c1.OCCO
InChIInChI=1S/C18H20O2.C6H14O2.C2H6O2/c1-3-14-9-10-18(15(4-2)11-14)20-13-17-8-6-5-7-16(17)12-19;1-4-7-6(3)8-5-2;3-1-2-4/h5-12H,3-4,13H2,1-2H3;6H,4-5H2,1-3H3;3-4H,1-2H2
InChIKeyVJLBAFPFWUZSNM-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.58
Rot. Bonds11

About 1,1-diethoxyethane;2-[(2,4-diethylphenoxy)methyl]benzaldehyde;ethane-1,2-diol

1,1-diethoxyethane;2-[(2,4-diethylphenoxy)methyl]benzaldehyde;ethane-1,2-diol (PubChem CID 87257596) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is 1,1-diethoxyethane;2-[(2,4-diethylphenoxy)methyl]benzaldehyde;ethane-1,2-diol.

Molecular Properties

Compound Name1,1-diethoxyethane;2-[(2,4-diethylphenoxy)methyl]benzaldehyde;ethane-1,2-diol
PubChem CID87257596
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name1,1-diethoxyethane;2-[(2,4-diethylphenoxy)methyl]benzaldehyde;ethane-1,2-diol
SMILESCCOC(C)OCC.CCc1ccc(OCc2ccccc2C=O)c(CC)c1.OCCO
InChIInChI=1S/C18H20O2.C6H14O2.C2H6O2/c1-3-14-9-10-18(15(4-2)11-14)20-13-17-8-6-5-7-16(17)12-19;1-4-7-6(3)8-5-2;3-1-2-4/h5-12H,3-4,13H2,1-2H3;6H,4-5H2,1-3H3;3-4H,1-2H2
InChIKeyVJLBAFPFWUZSNM-UHFFFAOYSA-N
XLogP4.58
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1,1-diethoxyethane;2-[(2,6-diethylphenoxy)methyl]benzaldehyde;ethane-1,2-diol
CID 87276338
1,1-diethoxyethane;2-[(2,5-dimethylphenoxy)methyl]benzaldehyde
CID 87257546
2-[(2-propan-2-ylphenoxy)methyl]benzaldehyde
CID 87257554
5-ethyl-2-(2-hydroxyethoxy)benzaldehyde
CID 22039827
2-[(2,4-dimethylphenoxy)methyl]benzaldehyde
CID 19879846
2-[(2,4-diethylphenoxy)methyl]-3-ethylphenol
CID 122626793
2-(2,2-diethoxyethoxy)-5-ethylbenzaldehyde
CID 10849382
2-[(2,4-difluorophenoxy)methyl]benzaldehyde
CID 87366498
2-[(4-butylphenoxy)methyl]benzaldehyde
CID 87366786
[2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] methyl carbonate
CID 122626621
1-ethyl-2-[(4-ethylphenyl)methoxy]benzene
CID 64764755
2-phenylmethoxy-5-propan-2-ylbenzaldehyde
CID 87719757

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;2-[(2,4-diethylphenoxy)methyl]benzaldehyde;ethane-1,2-diol?
The IUPAC name of 1,1-diethoxyethane;2-[(2,4-diethylphenoxy)methyl]benzaldehyde;ethane-1,2-diol (CID 87257596) is 1,1-diethoxyethane;2-[(2,4-diethylphenoxy)methyl]benzaldehyde;ethane-1,2-diol.
What is the SMILES notation for 1,1-diethoxyethane;2-[(2,4-diethylphenoxy)methyl]benzaldehyde;ethane-1,2-diol?
The canonical SMILES for 1,1-diethoxyethane;2-[(2,4-diethylphenoxy)methyl]benzaldehyde;ethane-1,2-diol is CCOC(C)OCC.CCc1ccc(OCc2ccccc2C=O)c(CC)c1.OCCO.
What is the InChIKey of 1,1-diethoxyethane;2-[(2,4-diethylphenoxy)methyl]benzaldehyde;ethane-1,2-diol?
The InChIKey is VJLBAFPFWUZSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2.C6H14O2.C2H6O2/c1-3-14-9-10-18(15(4-2)11-14)20-13-17-8-6-5-7-16(17)12-19;1-4-7-6(3)8-5-2;3-1-2-4/h5-12H,3-4,13H2,1-2H3;6H,4-5H2,1-3H3;3-4H,1-2H2.
What are the key properties of 1,1-diethoxyethane;2-[(2,4-diethylphenoxy)methyl]benzaldehyde;ethane-1,2-diol?
1,1-diethoxyethane;2-[(2,4-diethylphenoxy)methyl]benzaldehyde;ethane-1,2-diol has a molecular weight of 448.60 g/mol, XLogP of 4.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;2-[(2,4-diethylphenoxy)methyl]benzaldehyde;ethane-1,2-diol is sourced from PubChem (CID 87257596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).