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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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).