ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;pentyl benzoate

C22H40O7 — CID 88992818

IUPACethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;pentyl benzoate
SMILESCCCCCOC(=O)c1ccccc1.CCOCC.OCCOCCOCCO
InChIInChI=1S/C12H16O2.C6H14O4.C4H10O/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11;7-1-3-9-5-6-10-4-2-8;1-3-5-4-2/h4-6,8-9H,2-3,7,10H2,1H3;7-8H,1-6H2;3-4H2,1-2H3
InChIKeyCAKSJSRTKOXEHR-UHFFFAOYSA-N
MW416.56 g/mol
LogP3.08
Rot. Bonds14

About ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;pentyl benzoate

ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;pentyl benzoate (PubChem CID 88992818) has the molecular formula C22H40O7 and a molecular weight of 416.56 g/mol. Its IUPAC name is ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;pentyl benzoate.

Molecular Properties

Compound Nameethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;pentyl benzoate
PubChem CID88992818
Molecular FormulaC22H40O7
Molecular Weight416.56 g/mol
Exact Mass416.28
IUPAC Nameethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;pentyl benzoate
SMILESCCCCCOC(=O)c1ccccc1.CCOCC.OCCOCCOCCO
InChIInChI=1S/C12H16O2.C6H14O4.C4H10O/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11;7-1-3-9-5-6-10-4-2-8;1-3-5-4-2/h4-6,8-9H,2-3,7,10H2,1H3;7-8H,1-6H2;3-4H2,1-2H3
InChIKeyCAKSJSRTKOXEHR-UHFFFAOYSA-N
XLogP3.08
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-nonoxyethyl benzoate
CID 140608587
methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
(111C)butyl benzoate
CID 11994383
1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 170841279
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;pentyl benzoate?
The IUPAC name of ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;pentyl benzoate (CID 88992818) is ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;pentyl benzoate.
What is the SMILES notation for ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;pentyl benzoate?
The canonical SMILES for ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;pentyl benzoate is CCCCCOC(=O)c1ccccc1.CCOCC.OCCOCCOCCO.
What is the InChIKey of ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;pentyl benzoate?
The InChIKey is CAKSJSRTKOXEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C6H14O4.C4H10O/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11;7-1-3-9-5-6-10-4-2-8;1-3-5-4-2/h4-6,8-9H,2-3,7,10H2,1H3;7-8H,1-6H2;3-4H2,1-2H3.
What are the key properties of ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;pentyl benzoate?
ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;pentyl benzoate has a molecular weight of 416.56 g/mol, XLogP of 3.08, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;pentyl benzoate is sourced from PubChem (CID 88992818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).