3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one

C22H41N3O5 — CID 178080688

IUPAC3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one
SMILESCCCCCCCCn1cc(COCCOCCOCCOCC(=O)C(C)C)nn1
InChIInChI=1S/C22H41N3O5/c1-4-5-6-7-8-9-10-25-17-21(23-24-25)18-29-15-13-27-11-12-28-14-16-30-19-22(26)20(2)3/h17,20H,4-16,18-19H2,1-3H3
InChIKeyRHWGMCWBQFVRNN-UHFFFAOYSA-N
MW427.59 g/mol
LogP3.43
Rot. Bonds21

About 3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one

3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one (PubChem CID 178080688) has the molecular formula C22H41N3O5 and a molecular weight of 427.59 g/mol. Its IUPAC name is 3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one
PubChem CID178080688
Molecular FormulaC22H41N3O5
Molecular Weight427.59 g/mol
Exact Mass427.30
IUPAC Name3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one
SMILESCCCCCCCCn1cc(COCCOCCOCCOCC(=O)C(C)C)nn1
InChIInChI=1S/C22H41N3O5/c1-4-5-6-7-8-9-10-25-17-21(23-24-25)18-29-15-13-27-11-12-28-14-16-30-19-22(26)20(2)3/h17,20H,4-16,18-19H2,1-3H3
InChIKeyRHWGMCWBQFVRNN-UHFFFAOYSA-N
XLogP3.43
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.43
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-[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
2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one
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N-methyl-N-[4-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]butane-1-sulfonamide
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CID 107461252
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CID 138710009
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6-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid
CID 122551402
1-heptyl-4-(3-methylbutyl)triazole
CID 68683945
4-[butylsulfanyl(methyl)amino]-N-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methyl]benzamide
CID 178093617
3-methyl-1-octoxybutan-2-one
CID 79395120
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one?
The IUPAC name of 3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one (CID 178080688) is 3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one is CCCCCCCCn1cc(COCCOCCOCCOCC(=O)C(C)C)nn1.
What is the InChIKey of 3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one?
The InChIKey is RHWGMCWBQFVRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3O5/c1-4-5-6-7-8-9-10-25-17-21(23-24-25)18-29-15-13-27-11-12-28-14-16-30-19-22(26)20(2)3/h17,20H,4-16,18-19H2,1-3H3.
What are the key properties of 3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one?
3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one has a molecular weight of 427.59 g/mol, XLogP of 3.43, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one is sourced from PubChem (CID 178080688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).