2-(2,2-diethoxyethoxy)-3-methoxy-5-methylbenzaldehyde

C15H22O5 — CID 88848749

IUPAC2-(2,2-diethoxyethoxy)-3-methoxy-5-methylbenzaldehyde
SMILESCCOC(COc1c(C=O)cc(C)cc1OC)OCC
InChIInChI=1S/C15H22O5/c1-5-18-14(19-6-2)10-20-15-12(9-16)7-11(3)8-13(15)17-4/h7-9,14H,5-6,10H2,1-4H3
InChIKeyCNSNVSHIKLUTQG-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.59
Rot. Bonds9

About 2-(2,2-diethoxyethoxy)-3-methoxy-5-methylbenzaldehyde

2-(2,2-diethoxyethoxy)-3-methoxy-5-methylbenzaldehyde (PubChem CID 88848749) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-(2,2-diethoxyethoxy)-3-methoxy-5-methylbenzaldehyde.

Molecular Properties

Compound Name2-(2,2-diethoxyethoxy)-3-methoxy-5-methylbenzaldehyde
PubChem CID88848749
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name2-(2,2-diethoxyethoxy)-3-methoxy-5-methylbenzaldehyde
SMILESCCOC(COc1c(C=O)cc(C)cc1OC)OCC
InChIInChI=1S/C15H22O5/c1-5-18-14(19-6-2)10-20-15-12(9-16)7-11(3)8-13(15)17-4/h7-9,14H,5-6,10H2,1-4H3
InChIKeyCNSNVSHIKLUTQG-UHFFFAOYSA-N
XLogP2.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethoxy)-3-methoxy-5-methylbenzaldehyde?
The IUPAC name of 2-(2,2-diethoxyethoxy)-3-methoxy-5-methylbenzaldehyde (CID 88848749) is 2-(2,2-diethoxyethoxy)-3-methoxy-5-methylbenzaldehyde.
What is the SMILES notation for 2-(2,2-diethoxyethoxy)-3-methoxy-5-methylbenzaldehyde?
The canonical SMILES for 2-(2,2-diethoxyethoxy)-3-methoxy-5-methylbenzaldehyde is CCOC(COc1c(C=O)cc(C)cc1OC)OCC.
What is the InChIKey of 2-(2,2-diethoxyethoxy)-3-methoxy-5-methylbenzaldehyde?
The InChIKey is CNSNVSHIKLUTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-5-18-14(19-6-2)10-20-15-12(9-16)7-11(3)8-13(15)17-4/h7-9,14H,5-6,10H2,1-4H3.
What are the key properties of 2-(2,2-diethoxyethoxy)-3-methoxy-5-methylbenzaldehyde?
2-(2,2-diethoxyethoxy)-3-methoxy-5-methylbenzaldehyde has a molecular weight of 282.34 g/mol, XLogP of 2.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethoxy)-3-methoxy-5-methylbenzaldehyde is sourced from PubChem (CID 88848749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).