2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one

C19H33N3O5 — CID 138632876

IUPAC2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one
SMILESCC(=O)CCOCCOCCOCc1cn(CCCCC(=O)C(C)C)nn1
InChIInChI=1S/C19H33N3O5/c1-16(2)19(24)6-4-5-8-22-14-18(20-21-22)15-27-13-12-26-11-10-25-9-7-17(3)23/h14,16H,4-13,15H2,1-3H3
InChIKeyJVCNZOOBXCBTMK-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.20
Rot. Bonds17

About 2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one

2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one (PubChem CID 138632876) has the molecular formula C19H33N3O5 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one.

Molecular Properties

Compound Name2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one
PubChem CID138632876
Molecular FormulaC19H33N3O5
Molecular Weight383.49 g/mol
Exact Mass383.24
IUPAC Name2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one
SMILESCC(=O)CCOCCOCCOCc1cn(CCCCC(=O)C(C)C)nn1
InChIInChI=1S/C19H33N3O5/c1-16(2)19(24)6-4-5-8-22-14-18(20-21-22)15-27-13-12-26-11-10-25-9-7-17(3)23/h14,16H,4-13,15H2,1-3H3
InChIKeyJVCNZOOBXCBTMK-UHFFFAOYSA-N
XLogP2.20
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[2-[2-[2-[2-[2-[[1-(5-methylhexyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138710009
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-pentyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138737681
4-methyl-1-[4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentan-3-one
CID 154684338
3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 178080688
4-[2-[2-[2-(4-ethyltriazol-1-yl)ethoxy]ethoxy]ethoxy]butan-2-one
CID 167077241
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2-[2-[2-[2-[[1-(5-methylhexyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 162030365
N-methyl-3-[2-[2-[2-[2-[4-[[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 161238580
1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one
CID 171574479
4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one
CID 167447960
2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one
CID 158277877
1-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane
CID 155711129
2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one
CID 165086970

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one?
The IUPAC name of 2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one (CID 138632876) is 2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one.
What is the SMILES notation for 2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one?
The canonical SMILES for 2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one is CC(=O)CCOCCOCCOCc1cn(CCCCC(=O)C(C)C)nn1.
What is the InChIKey of 2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one?
The InChIKey is JVCNZOOBXCBTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O5/c1-16(2)19(24)6-4-5-8-22-14-18(20-21-22)15-27-13-12-26-11-10-25-9-7-17(3)23/h14,16H,4-13,15H2,1-3H3.
What are the key properties of 2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one?
2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one has a molecular weight of 383.49 g/mol, XLogP of 2.20, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one is sourced from PubChem (CID 138632876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).