2-[5-[3-(2,2,4,4-tetramethylpentan-3-yloxy)phenyl]tetrazol-1-yl]acetic acid

C18H26N4O3 — CID 139800095

IUPAC2-[5-[3-(2,2,4,4-tetramethylpentan-3-yloxy)phenyl]tetrazol-1-yl]acetic acid
SMILESCC(C)(C)C(Oc1cccc(-c2nnnn2CC(=O)O)c1)C(C)(C)C
InChIInChI=1S/C18H26N4O3/c1-17(2,3)16(18(4,5)6)25-13-9-7-8-12(10-13)15-19-20-21-22(15)11-14(23)24/h7-10,16H,11H2,1-6H3,(H,23,24)
InChIKeyWUEIJUZUBCRIPH-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.26
Rot. Bonds5

About 2-[5-[3-(2,2,4,4-tetramethylpentan-3-yloxy)phenyl]tetrazol-1-yl]acetic acid

2-[5-[3-(2,2,4,4-tetramethylpentan-3-yloxy)phenyl]tetrazol-1-yl]acetic acid (PubChem CID 139800095) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[5-[3-(2,2,4,4-tetramethylpentan-3-yloxy)phenyl]tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-(2,2,4,4-tetramethylpentan-3-yloxy)phenyl]tetrazol-1-yl]acetic acid
PubChem CID139800095
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name2-[5-[3-(2,2,4,4-tetramethylpentan-3-yloxy)phenyl]tetrazol-1-yl]acetic acid
SMILESCC(C)(C)C(Oc1cccc(-c2nnnn2CC(=O)O)c1)C(C)(C)C
InChIInChI=1S/C18H26N4O3/c1-17(2,3)16(18(4,5)6)25-13-9-7-8-12(10-13)15-19-20-21-22(15)11-14(23)24/h7-10,16H,11H2,1-6H3,(H,23,24)
InChIKeyWUEIJUZUBCRIPH-UHFFFAOYSA-N
XLogP3.26
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]acetic acid
CID 66043770
3-[5-(3-methoxyphenyl)tetrazol-1-yl]butanoic acid
CID 66045312
2-[5-(3,4,5-trifluorophenyl)tetrazol-1-yl]acetic acid
CID 66040770
2-[5-(5-phenylthiophen-2-yl)tetrazol-1-yl]acetic acid
CID 19427378
2-[5-(4-hydroxyphenyl)tetrazol-1-yl]acetic acid
CID 135761962
2-[5-(4-ethylphenyl)tetrazol-1-yl]acetic acid
CID 66008884
3-[5-(3-fluorophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 113308371
3-methyl-4-[5-(3-methylphenyl)tetrazol-1-yl]butanoic acid
CID 81071820
2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]acetic acid
CID 66041963
N,N-dimethyl-2-(5-phenyltetrazol-1-yl)acetamide
CID 9419682
3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429233
3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66047221

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(2,2,4,4-tetramethylpentan-3-yloxy)phenyl]tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[3-(2,2,4,4-tetramethylpentan-3-yloxy)phenyl]tetrazol-1-yl]acetic acid (CID 139800095) is 2-[5-[3-(2,2,4,4-tetramethylpentan-3-yloxy)phenyl]tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-(2,2,4,4-tetramethylpentan-3-yloxy)phenyl]tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[3-(2,2,4,4-tetramethylpentan-3-yloxy)phenyl]tetrazol-1-yl]acetic acid is CC(C)(C)C(Oc1cccc(-c2nnnn2CC(=O)O)c1)C(C)(C)C.
What is the InChIKey of 2-[5-[3-(2,2,4,4-tetramethylpentan-3-yloxy)phenyl]tetrazol-1-yl]acetic acid?
The InChIKey is WUEIJUZUBCRIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-17(2,3)16(18(4,5)6)25-13-9-7-8-12(10-13)15-19-20-21-22(15)11-14(23)24/h7-10,16H,11H2,1-6H3,(H,23,24).
What are the key properties of 2-[5-[3-(2,2,4,4-tetramethylpentan-3-yloxy)phenyl]tetrazol-1-yl]acetic acid?
2-[5-[3-(2,2,4,4-tetramethylpentan-3-yloxy)phenyl]tetrazol-1-yl]acetic acid has a molecular weight of 346.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(2,2,4,4-tetramethylpentan-3-yloxy)phenyl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 139800095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).