4-[(2-methylpropan-2-yl)oxymethyl]-1-(4-methylundecyl)triazole

C19H37N3O — CID 174977765

IUPAC4-[(2-methylpropan-2-yl)oxymethyl]-1-(4-methylundecyl)triazole
SMILESCCCCCCCC(C)CCCn1cc(COC(C)(C)C)nn1
InChIInChI=1S/C19H37N3O/c1-6-7-8-9-10-12-17(2)13-11-14-22-15-18(20-21-22)16-23-19(3,4)5/h15,17H,6-14,16H2,1-5H3
InChIKeyLKVFKOAHLKNOJY-UHFFFAOYSA-N
MW323.53 g/mol
LogP5.37
Rot. Bonds12

About 4-[(2-methylpropan-2-yl)oxymethyl]-1-(4-methylundecyl)triazole

4-[(2-methylpropan-2-yl)oxymethyl]-1-(4-methylundecyl)triazole (PubChem CID 174977765) has the molecular formula C19H37N3O and a molecular weight of 323.53 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxymethyl]-1-(4-methylundecyl)triazole.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxymethyl]-1-(4-methylundecyl)triazole
PubChem CID174977765
Molecular FormulaC19H37N3O
Molecular Weight323.53 g/mol
Exact Mass323.29
IUPAC Name4-[(2-methylpropan-2-yl)oxymethyl]-1-(4-methylundecyl)triazole
SMILESCCCCCCCC(C)CCCn1cc(COC(C)(C)C)nn1
InChIInChI=1S/C19H37N3O/c1-6-7-8-9-10-12-17(2)13-11-14-22-15-18(20-21-22)16-23-19(3,4)5/h15,17H,6-14,16H2,1-5H3
InChIKeyLKVFKOAHLKNOJY-UHFFFAOYSA-N
XLogP5.37
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[(2-methylpropan-2-yl)oxymethyl]-1-(4-methylundecyl)triazole?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxymethyl]-1-(4-methylundecyl)triazole (CID 174977765) is 4-[(2-methylpropan-2-yl)oxymethyl]-1-(4-methylundecyl)triazole.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxymethyl]-1-(4-methylundecyl)triazole?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxymethyl]-1-(4-methylundecyl)triazole is CCCCCCCC(C)CCCn1cc(COC(C)(C)C)nn1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxymethyl]-1-(4-methylundecyl)triazole?
The InChIKey is LKVFKOAHLKNOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3O/c1-6-7-8-9-10-12-17(2)13-11-14-22-15-18(20-21-22)16-23-19(3,4)5/h15,17H,6-14,16H2,1-5H3.
What are the key properties of 4-[(2-methylpropan-2-yl)oxymethyl]-1-(4-methylundecyl)triazole?
4-[(2-methylpropan-2-yl)oxymethyl]-1-(4-methylundecyl)triazole has a molecular weight of 323.53 g/mol, XLogP of 5.37, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxymethyl]-1-(4-methylundecyl)triazole is sourced from PubChem (CID 174977765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).