4-[(5-pentan-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid

C13H22N4O3 — CID 115440753

IUPAC4-[(5-pentan-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid
SMILESCCCC(C)c1nnnn1CC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H22N4O3/c1-3-4-10(2)11-14-15-16-17(11)9-13(12(18)19)5-7-20-8-6-13/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyBVPPWUIXYHFANI-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.46
Rot. Bonds6

About 4-[(5-pentan-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid

4-[(5-pentan-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid (PubChem CID 115440753) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[(5-pentan-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(5-pentan-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid
PubChem CID115440753
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name4-[(5-pentan-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid
SMILESCCCC(C)c1nnnn1CC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H22N4O3/c1-3-4-10(2)11-14-15-16-17(11)9-13(12(18)19)5-7-20-8-6-13/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyBVPPWUIXYHFANI-UHFFFAOYSA-N
XLogP1.46
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(2-methylbutan-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440768
1-[[5-(1-methylsulfonylethyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 104522842
4-[[5-(1-methylcyclopentyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440757
1-[(5-heptan-3-yltetrazol-1-yl)methyl]cyclobutane-1-carboxylic acid
CID 115447217
4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid
CID 115440727
3-methyl-4-(5-pentan-2-yltetrazol-1-yl)butanoic acid
CID 81070219
2-ethyl-2-[(5-pentan-2-yltetrazol-1-yl)methyl]butanoic acid
CID 115431475
4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440730
4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid
CID 115440701
4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 106690598
4-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440752
1-[[5-(3-methylbutyl)tetrazol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 115437134

Frequently Asked Questions

What is the IUPAC name of 4-[(5-pentan-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(5-pentan-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid (CID 115440753) is 4-[(5-pentan-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(5-pentan-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(5-pentan-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid is CCCC(C)c1nnnn1CC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(5-pentan-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid?
The InChIKey is BVPPWUIXYHFANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-4-10(2)11-14-15-16-17(11)9-13(12(18)19)5-7-20-8-6-13/h10H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[(5-pentan-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid?
4-[(5-pentan-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-pentan-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).