1-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane

C20H39N3O4 — CID 155711129

IUPAC1-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane
SMILESCC.CC(C)C(=O)CCOCCOCCOCCn1cc(C(C)(C)C)nn1
InChIInChI=1S/C18H33N3O4.C2H6/c1-15(2)16(22)6-8-23-10-12-25-13-11-24-9-7-21-14-17(19-20-21)18(3,4)5;1-2/h14-15H,6-13H2,1-5H3;1-2H3
InChIKeyVNHCTNGBWXMUDI-UHFFFAOYSA-N
MW385.55 g/mol
LogP3.27
Rot. Bonds13

About 1-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane

1-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane (PubChem CID 155711129) has the molecular formula C20H39N3O4 and a molecular weight of 385.55 g/mol. Its IUPAC name is 1-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane.

Molecular Properties

Compound Name1-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane
PubChem CID155711129
Molecular FormulaC20H39N3O4
Molecular Weight385.55 g/mol
Exact Mass385.29
IUPAC Name1-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane
SMILESCC.CC(C)C(=O)CCOCCOCCOCCn1cc(C(C)(C)C)nn1
InChIInChI=1S/C18H33N3O4.C2H6/c1-15(2)16(22)6-8-23-10-12-25-13-11-24-9-7-21-14-17(19-20-21)18(3,4)5;1-2/h14-15H,6-13H2,1-5H3;1-2H3
InChIKeyVNHCTNGBWXMUDI-UHFFFAOYSA-N
XLogP3.27
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane?
The IUPAC name of 1-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane (CID 155711129) is 1-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane.
What is the SMILES notation for 1-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane?
The canonical SMILES for 1-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane is CC.CC(C)C(=O)CCOCCOCCOCCn1cc(C(C)(C)C)nn1.
What is the InChIKey of 1-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane?
The InChIKey is VNHCTNGBWXMUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O4.C2H6/c1-15(2)16(22)6-8-23-10-12-25-13-11-24-9-7-21-14-17(19-20-21)18(3,4)5;1-2/h14-15H,6-13H2,1-5H3;1-2H3.
What are the key properties of 1-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane?
1-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane has a molecular weight of 385.55 g/mol, XLogP of 3.27, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane is sourced from PubChem (CID 155711129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).