6-[5-[(4-ethoxyphenyl)methyl]tetrazol-1-yl]hexanoic acid

C16H22N4O3 — CID 94970277

IUPAC6-[5-[(4-ethoxyphenyl)methyl]tetrazol-1-yl]hexanoic acid
SMILESCCOc1ccc(Cc2nnnn2CCCCCC(=O)O)cc1
InChIInChI=1S/C16H22N4O3/c1-2-23-14-9-7-13(8-10-14)12-15-17-18-19-20(15)11-5-3-4-6-16(21)22/h7-10H,2-6,11-12H2,1H3,(H,21,22)
InChIKeyOYCYSOFCXZIOSW-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.31
Rot. Bonds10

About 6-[5-[(4-ethoxyphenyl)methyl]tetrazol-1-yl]hexanoic acid

6-[5-[(4-ethoxyphenyl)methyl]tetrazol-1-yl]hexanoic acid (PubChem CID 94970277) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 6-[5-[(4-ethoxyphenyl)methyl]tetrazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[5-[(4-ethoxyphenyl)methyl]tetrazol-1-yl]hexanoic acid
PubChem CID94970277
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name6-[5-[(4-ethoxyphenyl)methyl]tetrazol-1-yl]hexanoic acid
SMILESCCOc1ccc(Cc2nnnn2CCCCCC(=O)O)cc1
InChIInChI=1S/C16H22N4O3/c1-2-23-14-9-7-13(8-10-14)12-15-17-18-19-20(15)11-5-3-4-6-16(21)22/h7-10H,2-6,11-12H2,1H3,(H,21,22)
InChIKeyOYCYSOFCXZIOSW-UHFFFAOYSA-N
XLogP2.31
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(4-ethoxyphenyl)methyl]tetrazol-1-yl]butanoic acid
CID 82226252
5-[5-(2-phenoxyethyl)tetrazol-1-yl]pentanoic acid
CID 84759774
3-[5-[(3-methoxyphenyl)methyl]tetrazol-1-yl]propanoic acid
CID 66040608
4-[5-[(2-fluorophenyl)methyl]tetrazol-1-yl]butanoic acid
CID 66047470
3-(1-octadecyltetrazol-5-yl)propanoic acid
CID 162532467
3-(5-benzyltetrazol-1-yl)propan-1-ol
CID 84759521
5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid
CID 15614926
6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid
CID 82226289
4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid
CID 66044129
5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
CID 82209886
5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde
CID 82205731
2-(1-nonyltetrazol-5-yl)acetic acid
CID 162532459

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4-ethoxyphenyl)methyl]tetrazol-1-yl]hexanoic acid?
The IUPAC name of 6-[5-[(4-ethoxyphenyl)methyl]tetrazol-1-yl]hexanoic acid (CID 94970277) is 6-[5-[(4-ethoxyphenyl)methyl]tetrazol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[5-[(4-ethoxyphenyl)methyl]tetrazol-1-yl]hexanoic acid?
The canonical SMILES for 6-[5-[(4-ethoxyphenyl)methyl]tetrazol-1-yl]hexanoic acid is CCOc1ccc(Cc2nnnn2CCCCCC(=O)O)cc1.
What is the InChIKey of 6-[5-[(4-ethoxyphenyl)methyl]tetrazol-1-yl]hexanoic acid?
The InChIKey is OYCYSOFCXZIOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-2-23-14-9-7-13(8-10-14)12-15-17-18-19-20(15)11-5-3-4-6-16(21)22/h7-10H,2-6,11-12H2,1H3,(H,21,22).
What are the key properties of 6-[5-[(4-ethoxyphenyl)methyl]tetrazol-1-yl]hexanoic acid?
6-[5-[(4-ethoxyphenyl)methyl]tetrazol-1-yl]hexanoic acid has a molecular weight of 318.38 g/mol, XLogP of 2.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(4-ethoxyphenyl)methyl]tetrazol-1-yl]hexanoic acid is sourced from PubChem (CID 94970277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).