2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoic acid

C14H18N4O3 — CID 5004166

IUPAC2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoic acid
SMILESCCCCOc1ccc(-c2nnn(C(C)C(=O)O)n2)cc1
InChIInChI=1S/C14H18N4O3/c1-3-4-9-21-12-7-5-11(6-8-12)13-15-17-18(16-13)10(2)14(19)20/h5-8,10H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyOCIHIKNFCBSKQD-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.16
Rot. Bonds7

About 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoic acid

2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoic acid (PubChem CID 5004166) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoic acid
PubChem CID5004166
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoic acid
SMILESCCCCOc1ccc(-c2nnn(C(C)C(=O)O)n2)cc1
InChIInChI=1S/C14H18N4O3/c1-3-4-9-21-12-7-5-11(6-8-12)13-15-17-18(16-13)10(2)14(19)20/h5-8,10H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyOCIHIKNFCBSKQD-UHFFFAOYSA-N
XLogP2.16
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoic acid?
The IUPAC name of 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoic acid (CID 5004166) is 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoic acid.
What is the SMILES notation for 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoic acid?
The canonical SMILES for 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoic acid is CCCCOc1ccc(-c2nnn(C(C)C(=O)O)n2)cc1.
What is the InChIKey of 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoic acid?
The InChIKey is OCIHIKNFCBSKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-3-4-9-21-12-7-5-11(6-8-12)13-15-17-18(16-13)10(2)14(19)20/h5-8,10H,3-4,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoic acid?
2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoic acid is sourced from PubChem (CID 5004166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).