ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate

C15H18O7 — CID 86184091

IUPACethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate
SMILESCCOC(=O)COc1cc(C=O)cc(OCC(=O)OCC)c1
InChIInChI=1S/C15H18O7/c1-3-19-14(17)9-21-12-5-11(8-16)6-13(7-12)22-10-15(18)20-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyKRBAOUZQQDWVPE-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.38
Rot. Bonds9

About ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate

ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate (PubChem CID 86184091) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate
PubChem CID86184091
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Nameethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate
SMILESCCOC(=O)COc1cc(C=O)cc(OCC(=O)OCC)c1
InChIInChI=1S/C15H18O7/c1-3-19-14(17)9-21-12-5-11(8-16)6-13(7-12)22-10-15(18)20-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyKRBAOUZQQDWVPE-UHFFFAOYSA-N
XLogP1.38
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 2-(3,4,5-trimethylphenoxy)acetate
CID 141147627
2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid
CID 57316447
ethyl 2-(3-methoxy-5-methylphenoxy)acetate
CID 59177445
ethyl 2-(4-amino-3-ethyl-5-methylphenoxy)acetate
CID 168944648
ethyl 2-(4-formyl-3-hydroxyphenoxy)acetate
CID 13400689
ethyl 2-(3-hydroxy-5-methylphenoxy)acetate
CID 90066634
methyl 2-(3-bromo-5-formylphenoxy)acetate
CID 144883956
propyl 2-(4-formylphenoxy)acetate
CID 17245126
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
ethyl 4-(4-formylphenoxy)-3-oxobutanoate
CID 60643731
ethyl 2-(4-amino-2,6-dimethylphenoxy)acetate
CID 5305638

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate?
The IUPAC name of ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate (CID 86184091) is ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate?
The canonical SMILES for ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate is CCOC(=O)COc1cc(C=O)cc(OCC(=O)OCC)c1.
What is the InChIKey of ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate?
The InChIKey is KRBAOUZQQDWVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7/c1-3-19-14(17)9-21-12-5-11(8-16)6-13(7-12)22-10-15(18)20-4-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate?
ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate has a molecular weight of 310.30 g/mol, XLogP of 1.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate is sourced from PubChem (CID 86184091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).