ethyl 3,4-bis(1-methoxyethoxy)benzoate

C15H22O6 — CID 68655330

IUPACethyl 3,4-bis(1-methoxyethoxy)benzoate
SMILESCCOC(=O)c1ccc(OC(C)OC)c(OC(C)OC)c1
InChIInChI=1S/C15H22O6/c1-6-19-15(16)12-7-8-13(20-10(2)17-4)14(9-12)21-11(3)18-5/h7-11H,6H2,1-5H3
InChIKeyJJADWFQCBPPKEG-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.61
Rot. Bonds8

About ethyl 3,4-bis(1-methoxyethoxy)benzoate

ethyl 3,4-bis(1-methoxyethoxy)benzoate (PubChem CID 68655330) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 3,4-bis(1-methoxyethoxy)benzoate.

Molecular Properties

Compound Nameethyl 3,4-bis(1-methoxyethoxy)benzoate
PubChem CID68655330
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Nameethyl 3,4-bis(1-methoxyethoxy)benzoate
SMILESCCOC(=O)c1ccc(OC(C)OC)c(OC(C)OC)c1
InChIInChI=1S/C15H22O6/c1-6-19-15(16)12-7-8-13(20-10(2)17-4)14(9-12)21-11(3)18-5/h7-11H,6H2,1-5H3
InChIKeyJJADWFQCBPPKEG-UHFFFAOYSA-N
XLogP2.61
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-bis(1-methoxyethoxy)benzoate?
The IUPAC name of ethyl 3,4-bis(1-methoxyethoxy)benzoate (CID 68655330) is ethyl 3,4-bis(1-methoxyethoxy)benzoate.
What is the SMILES notation for ethyl 3,4-bis(1-methoxyethoxy)benzoate?
The canonical SMILES for ethyl 3,4-bis(1-methoxyethoxy)benzoate is CCOC(=O)c1ccc(OC(C)OC)c(OC(C)OC)c1.
What is the InChIKey of ethyl 3,4-bis(1-methoxyethoxy)benzoate?
The InChIKey is JJADWFQCBPPKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-6-19-15(16)12-7-8-13(20-10(2)17-4)14(9-12)21-11(3)18-5/h7-11H,6H2,1-5H3.
What are the key properties of ethyl 3,4-bis(1-methoxyethoxy)benzoate?
ethyl 3,4-bis(1-methoxyethoxy)benzoate has a molecular weight of 298.34 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-bis(1-methoxyethoxy)benzoate is sourced from PubChem (CID 68655330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).