3-[[5-(2,4,4-trimethylpentyl)tetrazol-1-yl]methyl]pentanoic acid

C15H28N4O2 — CID 81067751

IUPAC3-[[5-(2,4,4-trimethylpentyl)tetrazol-1-yl]methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1nnnc1CC(C)CC(C)(C)C
InChIInChI=1S/C15H28N4O2/c1-6-12(8-14(20)21)10-19-13(16-17-18-19)7-11(2)9-15(3,4)5/h11-12H,6-10H2,1-5H3,(H,20,21)
InChIKeyYIQJKDKUKRIECV-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.79
Rot. Bonds8

About 3-[[5-(2,4,4-trimethylpentyl)tetrazol-1-yl]methyl]pentanoic acid

3-[[5-(2,4,4-trimethylpentyl)tetrazol-1-yl]methyl]pentanoic acid (PubChem CID 81067751) has the molecular formula C15H28N4O2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 3-[[5-(2,4,4-trimethylpentyl)tetrazol-1-yl]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[5-(2,4,4-trimethylpentyl)tetrazol-1-yl]methyl]pentanoic acid
PubChem CID81067751
Molecular FormulaC15H28N4O2
Molecular Weight296.42 g/mol
Exact Mass296.22
IUPAC Name3-[[5-(2,4,4-trimethylpentyl)tetrazol-1-yl]methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1nnnc1CC(C)CC(C)(C)C
InChIInChI=1S/C15H28N4O2/c1-6-12(8-14(20)21)10-19-13(16-17-18-19)7-11(2)9-15(3,4)5/h11-12H,6-10H2,1-5H3,(H,20,21)
InChIKeyYIQJKDKUKRIECV-UHFFFAOYSA-N
XLogP2.79
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,4,4-trimethylpentyl)tetrazol-1-yl]methyl]pentanoic acid?
The IUPAC name of 3-[[5-(2,4,4-trimethylpentyl)tetrazol-1-yl]methyl]pentanoic acid (CID 81067751) is 3-[[5-(2,4,4-trimethylpentyl)tetrazol-1-yl]methyl]pentanoic acid.
What is the SMILES notation for 3-[[5-(2,4,4-trimethylpentyl)tetrazol-1-yl]methyl]pentanoic acid?
The canonical SMILES for 3-[[5-(2,4,4-trimethylpentyl)tetrazol-1-yl]methyl]pentanoic acid is CCC(CC(=O)O)Cn1nnnc1CC(C)CC(C)(C)C.
What is the InChIKey of 3-[[5-(2,4,4-trimethylpentyl)tetrazol-1-yl]methyl]pentanoic acid?
The InChIKey is YIQJKDKUKRIECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-6-12(8-14(20)21)10-19-13(16-17-18-19)7-11(2)9-15(3,4)5/h11-12H,6-10H2,1-5H3,(H,20,21).
What are the key properties of 3-[[5-(2,4,4-trimethylpentyl)tetrazol-1-yl]methyl]pentanoic acid?
3-[[5-(2,4,4-trimethylpentyl)tetrazol-1-yl]methyl]pentanoic acid has a molecular weight of 296.42 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,4,4-trimethylpentyl)tetrazol-1-yl]methyl]pentanoic acid is sourced from PubChem (CID 81067751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).