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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Related Compounds

3-methyl-4-[5-(2-methylbutyl)tetrazol-1-yl]butanoic acid
CID 114877455
3-[[5-(2-cyclopentylethyl)tetrazol-1-yl]methyl]pentanoic acid
CID 81070222
3-[[5-[(4-fluorophenyl)methyl]tetrazol-1-yl]methyl]pentanoic acid
CID 81068876
3-methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid
CID 81072066
3-[[5-[(3-chlorophenyl)methyl]tetrazol-1-yl]methyl]pentanoic acid
CID 81067300
4-[5-(methoxymethyl)tetrazol-1-yl]-3-methylbutanoic acid
CID 81071951
3-[[5-(3,5-difluorophenyl)tetrazol-1-yl]methyl]pentanoic acid
CID 81068091
3-[[5-(2-methylfuran-3-yl)tetrazol-1-yl]methyl]pentanoic acid
CID 81072067
3-[[5-(2-ethyl-5-methylpyrazol-3-yl)tetrazol-1-yl]methyl]pentanoic acid
CID 81068093
3-methyl-4-(5-pentan-3-yltetrazol-1-yl)butanoic acid
CID 81071652
3-methyl-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid
CID 103213507
4-[5-[2-(dimethylamino)ethyl]tetrazol-1-yl]-3-methylbutanoic acid
CID 81071397

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).