[2-(2-ethoxyethoxy)-2-(2,2,4-trimethyl-3-oxopentanoyl)oxyethyl] 2,2,4-trimethyl-3-oxopentanoate

C22H38O8 — CID 123484172

IUPAC[2-(2-ethoxyethoxy)-2-(2,2,4-trimethyl-3-oxopentanoyl)oxyethyl] 2,2,4-trimethyl-3-oxopentanoate
SMILESCCOCCOC(COC(=O)C(C)(C)C(=O)C(C)C)OC(=O)C(C)(C)C(=O)C(C)C
InChIInChI=1S/C22H38O8/c1-10-27-11-12-28-16(30-20(26)22(8,9)18(24)15(4)5)13-29-19(25)21(6,7)17(23)14(2)3/h14-16H,10-13H2,1-9H3
InChIKeyWAAVLLYLWTVOBX-UHFFFAOYSA-N
MW430.54 g/mol
LogP2.95
Rot. Bonds14

About [2-(2-ethoxyethoxy)-2-(2,2,4-trimethyl-3-oxopentanoyl)oxyethyl] 2,2,4-trimethyl-3-oxopentanoate

[2-(2-ethoxyethoxy)-2-(2,2,4-trimethyl-3-oxopentanoyl)oxyethyl] 2,2,4-trimethyl-3-oxopentanoate (PubChem CID 123484172) has the molecular formula C22H38O8 and a molecular weight of 430.54 g/mol. Its IUPAC name is [2-(2-ethoxyethoxy)-2-(2,2,4-trimethyl-3-oxopentanoyl)oxyethyl] 2,2,4-trimethyl-3-oxopentanoate.

Molecular Properties

Compound Name[2-(2-ethoxyethoxy)-2-(2,2,4-trimethyl-3-oxopentanoyl)oxyethyl] 2,2,4-trimethyl-3-oxopentanoate
PubChem CID123484172
Molecular FormulaC22H38O8
Molecular Weight430.54 g/mol
Exact Mass430.26
IUPAC Name[2-(2-ethoxyethoxy)-2-(2,2,4-trimethyl-3-oxopentanoyl)oxyethyl] 2,2,4-trimethyl-3-oxopentanoate
SMILESCCOCCOC(COC(=O)C(C)(C)C(=O)C(C)C)OC(=O)C(C)(C)C(=O)C(C)C
InChIInChI=1S/C22H38O8/c1-10-27-11-12-28-16(30-20(26)22(8,9)18(24)15(4)5)13-29-19(25)21(6,7)17(23)14(2)3/h14-16H,10-13H2,1-9H3
InChIKeyWAAVLLYLWTVOBX-UHFFFAOYSA-N
XLogP2.95
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyethoxy)-2-(2,2,4-trimethyl-3-oxopentanoyl)oxyethyl] 2,2,4-trimethyl-3-oxopentanoate?
The IUPAC name of [2-(2-ethoxyethoxy)-2-(2,2,4-trimethyl-3-oxopentanoyl)oxyethyl] 2,2,4-trimethyl-3-oxopentanoate (CID 123484172) is [2-(2-ethoxyethoxy)-2-(2,2,4-trimethyl-3-oxopentanoyl)oxyethyl] 2,2,4-trimethyl-3-oxopentanoate.
What is the SMILES notation for [2-(2-ethoxyethoxy)-2-(2,2,4-trimethyl-3-oxopentanoyl)oxyethyl] 2,2,4-trimethyl-3-oxopentanoate?
The canonical SMILES for [2-(2-ethoxyethoxy)-2-(2,2,4-trimethyl-3-oxopentanoyl)oxyethyl] 2,2,4-trimethyl-3-oxopentanoate is CCOCCOC(COC(=O)C(C)(C)C(=O)C(C)C)OC(=O)C(C)(C)C(=O)C(C)C.
What is the InChIKey of [2-(2-ethoxyethoxy)-2-(2,2,4-trimethyl-3-oxopentanoyl)oxyethyl] 2,2,4-trimethyl-3-oxopentanoate?
The InChIKey is WAAVLLYLWTVOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O8/c1-10-27-11-12-28-16(30-20(26)22(8,9)18(24)15(4)5)13-29-19(25)21(6,7)17(23)14(2)3/h14-16H,10-13H2,1-9H3.
What are the key properties of [2-(2-ethoxyethoxy)-2-(2,2,4-trimethyl-3-oxopentanoyl)oxyethyl] 2,2,4-trimethyl-3-oxopentanoate?
[2-(2-ethoxyethoxy)-2-(2,2,4-trimethyl-3-oxopentanoyl)oxyethyl] 2,2,4-trimethyl-3-oxopentanoate has a molecular weight of 430.54 g/mol, XLogP of 2.95, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyethoxy)-2-(2,2,4-trimethyl-3-oxopentanoyl)oxyethyl] 2,2,4-trimethyl-3-oxopentanoate is sourced from PubChem (CID 123484172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).