4-(5-heptan-3-yltetrazol-1-yl)-3-methylbutanoic acid

C13H24N4O2 — CID 81070338

IUPAC4-(5-heptan-3-yltetrazol-1-yl)-3-methylbutanoic acid
SMILESCCCCC(CC)c1nnnn1CC(C)CC(=O)O
InChIInChI=1S/C13H24N4O2/c1-4-6-7-11(5-2)13-14-15-16-17(13)9-10(3)8-12(18)19/h10-11H,4-9H2,1-3H3,(H,18,19)
InChIKeyKERVHYIIRRNMLC-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.47
Rot. Bonds9

About 4-(5-heptan-3-yltetrazol-1-yl)-3-methylbutanoic acid

4-(5-heptan-3-yltetrazol-1-yl)-3-methylbutanoic acid (PubChem CID 81070338) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-(5-heptan-3-yltetrazol-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(5-heptan-3-yltetrazol-1-yl)-3-methylbutanoic acid
PubChem CID81070338
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name4-(5-heptan-3-yltetrazol-1-yl)-3-methylbutanoic acid
SMILESCCCCC(CC)c1nnnn1CC(C)CC(=O)O
InChIInChI=1S/C13H24N4O2/c1-4-6-7-11(5-2)13-14-15-16-17(13)9-10(3)8-12(18)19/h10-11H,4-9H2,1-3H3,(H,18,19)
InChIKeyKERVHYIIRRNMLC-UHFFFAOYSA-N
XLogP2.47
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-(5-pentan-3-yltetrazol-1-yl)butanoic acid
CID 81071652
3-methyl-4-(5-pentan-2-yltetrazol-1-yl)butanoic acid
CID 81070219
2-(5-heptan-3-yltetrazol-1-yl)-2-methylpropanoic acid
CID 66041792
1-[(5-heptan-3-yltetrazol-1-yl)methyl]cyclobutane-1-carboxylic acid
CID 115447217
3-methyl-4-[5-(2-methylbutyl)tetrazol-1-yl]butanoic acid
CID 114877455
2-(5-heptan-3-yltetrazol-1-yl)-2-methylbutanoic acid
CID 79791413
3-methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid
CID 81072066
4-[5-(methoxymethyl)tetrazol-1-yl]-3-methylbutanoic acid
CID 81071951
4-[5-[2-(dimethylamino)ethyl]tetrazol-1-yl]-3-methylbutanoic acid
CID 81071397
3-(5-butan-2-yltetrazol-1-yl)-2-methylpropanoic acid
CID 66045315
2-(5-propan-2-yltetrazol-1-yl)hexanoic acid
CID 82226143
3-methyl-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid
CID 103213507

Frequently Asked Questions

What is the IUPAC name of 4-(5-heptan-3-yltetrazol-1-yl)-3-methylbutanoic acid?
The IUPAC name of 4-(5-heptan-3-yltetrazol-1-yl)-3-methylbutanoic acid (CID 81070338) is 4-(5-heptan-3-yltetrazol-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(5-heptan-3-yltetrazol-1-yl)-3-methylbutanoic acid?
The canonical SMILES for 4-(5-heptan-3-yltetrazol-1-yl)-3-methylbutanoic acid is CCCCC(CC)c1nnnn1CC(C)CC(=O)O.
What is the InChIKey of 4-(5-heptan-3-yltetrazol-1-yl)-3-methylbutanoic acid?
The InChIKey is KERVHYIIRRNMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-4-6-7-11(5-2)13-14-15-16-17(13)9-10(3)8-12(18)19/h10-11H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 4-(5-heptan-3-yltetrazol-1-yl)-3-methylbutanoic acid?
4-(5-heptan-3-yltetrazol-1-yl)-3-methylbutanoic acid has a molecular weight of 268.36 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-heptan-3-yltetrazol-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 81070338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).