2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde

C13H17ClO4 — CID 114459538

IUPAC2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde
SMILESCCOC(COc1cccc(Cl)c1C=O)OCC
InChIInChI=1S/C13H17ClO4/c1-3-16-13(17-4-2)9-18-12-7-5-6-11(14)10(12)8-15/h5-8,13H,3-4,9H2,1-2H3
InChIKeyCAGYLQDIELMYGV-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.93
Rot. Bonds8

About 2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde

2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde (PubChem CID 114459538) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde
PubChem CID114459538
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde
SMILESCCOC(COc1cccc(Cl)c1C=O)OCC
InChIInChI=1S/C13H17ClO4/c1-3-16-13(17-4-2)9-18-12-7-5-6-11(14)10(12)8-15/h5-8,13H,3-4,9H2,1-2H3
InChIKeyCAGYLQDIELMYGV-UHFFFAOYSA-N
XLogP2.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.93
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-chloro-6-(2-methylbutoxy)benzaldehyde
CID 62104198
1,3-dichloro-2-(2,2-diethoxyethoxy)benzene
CID 2781949
2-chloro-6-(2-ethylsulfonylethoxy)benzaldehyde
CID 60790501
2-chloro-6-heptoxybenzaldehyde
CID 45282902
2-chloro-6-(4-methoxybutoxy)benzaldehyde
CID 104647699
2-(3-chloro-2-formylphenoxy)-N-pentan-3-ylacetamide
CID 61490026
2-chloro-6-[(4-chlorophenyl)methoxy]benzaldehyde
CID 60791930
2-chloro-6-(2-phenoxyethoxy)benzaldehyde
CID 28603977
2-chloro-6-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79355688
ethyl 2-(3-chloro-2-formylphenoxy)pentanoate
CID 83041251
2-chloro-6-[(1-methylimidazol-2-yl)methoxy]benzaldehyde
CID 60791778
1-(2,2-diethoxyethoxy)-2-iodobenzene
CID 63630107

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde?
The IUPAC name of 2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde (CID 114459538) is 2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde.
What is the SMILES notation for 2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde?
The canonical SMILES for 2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde is CCOC(COc1cccc(Cl)c1C=O)OCC.
What is the InChIKey of 2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde?
The InChIKey is CAGYLQDIELMYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-3-16-13(17-4-2)9-18-12-7-5-6-11(14)10(12)8-15/h5-8,13H,3-4,9H2,1-2H3.
What are the key properties of 2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde?
2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde has a molecular weight of 272.73 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde is sourced from PubChem (CID 114459538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).