2-(5-heptan-3-yltetrazol-1-yl)-2-methylpropanoic acid

C12H22N4O2 — CID 66041792

IUPAC2-(5-heptan-3-yltetrazol-1-yl)-2-methylpropanoic acid
SMILESCCCCC(CC)c1nnnn1C(C)(C)C(=O)O
InChIInChI=1S/C12H22N4O2/c1-5-7-8-9(6-2)10-13-14-15-16(10)12(3,4)11(17)18/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyIAVZTBBIBOGJHF-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.18
Rot. Bonds7

About 2-(5-heptan-3-yltetrazol-1-yl)-2-methylpropanoic acid

2-(5-heptan-3-yltetrazol-1-yl)-2-methylpropanoic acid (PubChem CID 66041792) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(5-heptan-3-yltetrazol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(5-heptan-3-yltetrazol-1-yl)-2-methylpropanoic acid
PubChem CID66041792
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name2-(5-heptan-3-yltetrazol-1-yl)-2-methylpropanoic acid
SMILESCCCCC(CC)c1nnnn1C(C)(C)C(=O)O
InChIInChI=1S/C12H22N4O2/c1-5-7-8-9(6-2)10-13-14-15-16(10)12(3,4)11(17)18/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyIAVZTBBIBOGJHF-UHFFFAOYSA-N
XLogP2.18
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-heptan-3-yltetrazol-1-yl)-2-methylbutanoic acid
CID 79791413
2-(5-heptan-4-yltetrazol-1-yl)-2-methylpropanoic acid
CID 82987859
4-(5-heptan-3-yltetrazol-1-yl)-3-methylbutanoic acid
CID 81070338
1-[(5-heptan-3-yltetrazol-1-yl)methyl]cyclobutane-1-carboxylic acid
CID 115447217
2-(5-propan-2-yltetrazol-1-yl)hexanoic acid
CID 82226143
2-methyl-2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid
CID 79660294
6-heptan-3-yl-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
CID 69457785
2-ethyl-2-[(5-pentan-2-yltetrazol-1-yl)methyl]butanoic acid
CID 115431475
3-methyl-4-(5-pentan-3-yltetrazol-1-yl)butanoic acid
CID 81071652
3-heptan-3-ylpyrazine-2-carboxylic acid
CID 175963693
2-(5-tert-butyltetrazol-1-yl)-2-ethylbutanoic acid
CID 79809910
(2S)-2-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-phenylethyl]pentanoic acid
CID 118499914

Frequently Asked Questions

What is the IUPAC name of 2-(5-heptan-3-yltetrazol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(5-heptan-3-yltetrazol-1-yl)-2-methylpropanoic acid (CID 66041792) is 2-(5-heptan-3-yltetrazol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(5-heptan-3-yltetrazol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(5-heptan-3-yltetrazol-1-yl)-2-methylpropanoic acid is CCCCC(CC)c1nnnn1C(C)(C)C(=O)O.
What is the InChIKey of 2-(5-heptan-3-yltetrazol-1-yl)-2-methylpropanoic acid?
The InChIKey is IAVZTBBIBOGJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-5-7-8-9(6-2)10-13-14-15-16(10)12(3,4)11(17)18/h9H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 2-(5-heptan-3-yltetrazol-1-yl)-2-methylpropanoic acid?
2-(5-heptan-3-yltetrazol-1-yl)-2-methylpropanoic acid has a molecular weight of 254.33 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-heptan-3-yltetrazol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 66041792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).