2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate;2-(3,3-dimethylbutoxy)ethyl 2,2-dimethylpropanoate;3,3-dimethylbutyl 2,2-dimethylpropanoate;2,2,9,9-tetramethyldecan-3-one

C92H179N3O21 — CID 161028557

IUPAC2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate;2-(3,3-dimethylbutoxy)ethyl 2,2-dimethylpropanoate;3,3-dimethylbutyl 2,2-dimethylpropanoate;2,2,9,9-tetramethyldecan-3-one
SMILESCC(C)(C)CCCCCC(=O)C(C)(C)C.CC(C)(C)CCOC(=O)C(C)(C)C.CC(C)(C)CCOCCOC(=O)C(C)(C)C.CC(C)(C)CCOCCOC(=O)CCc1cn(CCOCCOC(=O)C(C)(C)C)nn1.CC(C)(C)CCOCCOCCOC(=O)C(C)(C)C.CC(C)(C)CCOCCOCCOCCOC(=O)C(C)(C)C
InChIInChI=1S/C22H39N3O6.C17H34O5.C15H30O4.C14H28O.C13H26O3.C11H22O2/c1-21(2,3)9-11-28-13-15-30-19(26)8-7-18-17-25(24-23-18)10-12-29-14-16-31-20(27)22(4,5)6;1-16(2,3)7-8-19-9-10-20-11-12-21-13-14-22-15(18)17(4,5)6;1-14(2,3)7-8-17-9-10-18-11-12-19-13(16)15(4,5)6;1-13(2,3)11-9-7-8-10-12(15)14(4,5)6;1-12(2,3)7-8-15-9-10-16-11(14)13(4,5)6;1-10(2,3)7-8-13-9(12)11(4,5)6/h17H,7-16H2,1-6H3;7-14H2,1-6H3;7-12H2,1-6H3;7-11H2,1-6H3;7-10H2,1-6H3;7-8H2,1-6H3
InChIKeyTZHSCMCYAYPLAA-UHFFFAOYSA-N
MW1663.44 g/mol
LogP19.56
Rot. Bonds45

About 2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate;2-(3,3-dimethylbutoxy)ethyl 2,2-dimethylpropanoate;3,3-dimethylbutyl 2,2-dimethylpropanoate;2,2,9,9-tetramethyldecan-3-one

2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate;2-(3,3-dimethylbutoxy)ethyl 2,2-dimethylpropanoate;3,3-dimethylbutyl 2,2-dimethylpropanoate;2,2,9,9-tetramethyldecan-3-one (PubChem CID 161028557) has the molecular formula C92H179N3O21 and a molecular weight of 1663.44 g/mol. Its IUPAC name is 2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate;2-(3,3-dimethylbutoxy)ethyl 2,2-dimethylpropanoate;3,3-dimethylbutyl 2,2-dimethylpropanoate;2,2,9,9-tetramethyldecan-3-one.

Molecular Properties

Compound Name2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate;2-(3,3-dimethylbutoxy)ethyl 2,2-dimethylpropanoate;3,3-dimethylbutyl 2,2-dimethylpropanoate;2,2,9,9-tetramethyldecan-3-one
PubChem CID161028557
Molecular FormulaC92H179N3O21
Molecular Weight1663.44 g/mol
Exact Mass1662.30
IUPAC Name2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate;2-(3,3-dimethylbutoxy)ethyl 2,2-dimethylpropanoate;3,3-dimethylbutyl 2,2-dimethylpropanoate;2,2,9,9-tetramethyldecan-3-one
SMILESCC(C)(C)CCCCCC(=O)C(C)(C)C.CC(C)(C)CCOC(=O)C(C)(C)C.CC(C)(C)CCOCCOC(=O)C(C)(C)C.CC(C)(C)CCOCCOC(=O)CCc1cn(CCOCCOC(=O)C(C)(C)C)nn1.CC(C)(C)CCOCCOCCOC(=O)C(C)(C)C.CC(C)(C)CCOCCOCCOCCOC(=O)C(C)(C)C
InChIInChI=1S/C22H39N3O6.C17H34O5.C15H30O4.C14H28O.C13H26O3.C11H22O2/c1-21(2,3)9-11-28-13-15-30-19(26)8-7-18-17-25(24-23-18)10-12-29-14-16-31-20(27)22(4,5)6;1-16(2,3)7-8-19-9-10-20-11-12-21-13-14-22-15(18)17(4,5)6;1-14(2,3)7-8-17-9-10-18-11-12-19-13(16)15(4,5)6;1-13(2,3)11-9-7-8-10-12(15)14(4,5)6;1-12(2,3)7-8-15-9-10-16-11(14)13(4,5)6;1-10(2,3)7-8-13-9(12)11(4,5)6/h17H,7-16H2,1-6H3;7-14H2,1-6H3;7-12H2,1-6H3;7-11H2,1-6H3;7-10H2,1-6H3;7-8H2,1-6H3
InChIKeyTZHSCMCYAYPLAA-UHFFFAOYSA-N
XLogP19.56
TPSA279.42 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds45
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001663.44
LogP ≤ 519.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate;2-(3,3-dimethylbutoxy)ethyl 2,2-dimethylpropanoate;3,3-dimethylbutyl 2,2-dimethylpropanoate;2,2,9,9-tetramethyldecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate;2-(3,3-dimethylbutoxy)ethyl 2,2-dimethylpropanoate;3,3-dimethylbutyl 2,2-dimethylpropanoate;2,2,9,9-tetramethyldecan-3-one?
The IUPAC name of 2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate;2-(3,3-dimethylbutoxy)ethyl 2,2-dimethylpropanoate;3,3-dimethylbutyl 2,2-dimethylpropanoate;2,2,9,9-tetramethyldecan-3-one (CID 161028557) is 2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate;2-(3,3-dimethylbutoxy)ethyl 2,2-dimethylpropanoate;3,3-dimethylbutyl 2,2-dimethylpropanoate;2,2,9,9-tetramethyldecan-3-one.
What is the SMILES notation for 2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate;2-(3,3-dimethylbutoxy)ethyl 2,2-dimethylpropanoate;3,3-dimethylbutyl 2,2-dimethylpropanoate;2,2,9,9-tetramethyldecan-3-one?
The canonical SMILES for 2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate;2-(3,3-dimethylbutoxy)ethyl 2,2-dimethylpropanoate;3,3-dimethylbutyl 2,2-dimethylpropanoate;2,2,9,9-tetramethyldecan-3-one is CC(C)(C)CCCCCC(=O)C(C)(C)C.CC(C)(C)CCOC(=O)C(C)(C)C.CC(C)(C)CCOCCOC(=O)C(C)(C)C.CC(C)(C)CCOCCOC(=O)CCc1cn(CCOCCOC(=O)C(C)(C)C)nn1.CC(C)(C)CCOCCOCCOC(=O)C(C)(C)C.CC(C)(C)CCOCCOCCOCCOC(=O)C(C)(C)C.
What is the InChIKey of 2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate;2-(3,3-dimethylbutoxy)ethyl 2,2-dimethylpropanoate;3,3-dimethylbutyl 2,2-dimethylpropanoate;2,2,9,9-tetramethyldecan-3-one?
The InChIKey is TZHSCMCYAYPLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O6.C17H34O5.C15H30O4.C14H28O.C13H26O3.C11H22O2/c1-21(2,3)9-11-28-13-15-30-19(26)8-7-18-17-25(24-23-18)10-12-29-14-16-31-20(27)22(4,5)6;1-16(2,3)7-8-19-9-10-20-11-12-21-13-14-22-15(18)17(4,5)6;1-14(2,3)7-8-17-9-10-18-11-12-19-13(16)15(4,5)6;1-13(2,3)11-9-7-8-10-12(15)14(4,5)6;1-12(2,3)7-8-15-9-10-16-11(14)13(4,5)6;1-10(2,3)7-8-13-9(12)11(4,5)6/h17H,7-16H2,1-6H3;7-14H2,1-6H3;7-12H2,1-6H3;7-11H2,1-6H3;7-10H2,1-6H3;7-8H2,1-6H3.
What are the key properties of 2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate;2-(3,3-dimethylbutoxy)ethyl 2,2-dimethylpropanoate;3,3-dimethylbutyl 2,2-dimethylpropanoate;2,2,9,9-tetramethyldecan-3-one?
2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate;2-(3,3-dimethylbutoxy)ethyl 2,2-dimethylpropanoate;3,3-dimethylbutyl 2,2-dimethylpropanoate;2,2,9,9-tetramethyldecan-3-one has a molecular weight of 1663.44 g/mol, XLogP of 19.56, 45 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate;2-(3,3-dimethylbutoxy)ethyl 2,2-dimethylpropanoate;3,3-dimethylbutyl 2,2-dimethylpropanoate;2,2,9,9-tetramethyldecan-3-one is sourced from PubChem (CID 161028557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).