4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate

C16H22O6 — CID 71416841

IUPAC4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
SMILESCOCCOCCOC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C16H22O6/c1-19-9-10-20-11-12-21-15(17)7-8-16(18)22-13-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3
InChIKeyRTQZDZDQBXAPKK-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.72
Rot. Bonds11

About 4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate

4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate (PubChem CID 71416841) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
PubChem CID71416841
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
SMILESCOCCOCCOC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C16H22O6/c1-19-9-10-20-11-12-21-15(17)7-8-16(18)22-13-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3
InChIKeyRTQZDZDQBXAPKK-UHFFFAOYSA-N
XLogP1.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
CID 158933563
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate
CID 88976024
dibenzyl 4-oxoheptanedioate
CID 14639376
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
4-O-benzyl 1-O-octyl butanedioate
CID 528266
4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid
CID 146657056
azane;benzyl 3-phenylpropanoate
CID 175136325
4-O-amino 1-O-benzyl butanedioate
CID 54013080
2-phenylethyl 4-methoxybutanoate
CID 78885647
bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate
CID 69172633
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate?
The IUPAC name of 4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate (CID 71416841) is 4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate is COCCOCCOC(=O)CCC(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate?
The InChIKey is RTQZDZDQBXAPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-19-9-10-20-11-12-21-15(17)7-8-16(18)22-13-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3.
What are the key properties of 4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate?
4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate has a molecular weight of 310.35 g/mol, XLogP of 1.72, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate is sourced from PubChem (CID 71416841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).