5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid

C13H23N3O3 — CID 104538699

IUPAC5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid
SMILESCC(C)(C)OCCn1cc(CCCCC(=O)O)nn1
InChIInChI=1S/C13H23N3O3/c1-13(2,3)19-9-8-16-10-11(14-15-16)6-4-5-7-12(17)18/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyJRCXWAVTKSEDBK-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.89
Rot. Bonds8

About 5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid

5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid (PubChem CID 104538699) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid
PubChem CID104538699
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid
SMILESCC(C)(C)OCCn1cc(CCCCC(=O)O)nn1
InChIInChI=1S/C13H23N3O3/c1-13(2,3)19-9-8-16-10-11(14-15-16)6-4-5-7-12(17)18/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyJRCXWAVTKSEDBK-UHFFFAOYSA-N
XLogP1.89
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid (CID 104538699) is 5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid is CC(C)(C)OCCn1cc(CCCCC(=O)O)nn1.
What is the InChIKey of 5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid?
The InChIKey is JRCXWAVTKSEDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-13(2,3)19-9-8-16-10-11(14-15-16)6-4-5-7-12(17)18/h10H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid?
5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid has a molecular weight of 269.34 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).