8-(5-benzhydryltetrazol-2-yl)octanoic acid

C22H26N4O2 — CID 10452263

IUPAC8-(5-benzhydryltetrazol-2-yl)octanoic acid
SMILESO=C(O)CCCCCCCn1nnc(C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C22H26N4O2/c27-20(28)16-10-2-1-3-11-17-26-24-22(23-25-26)21(18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-9,12-15,21H,1-3,10-11,16-17H2,(H,27,28)
InChIKeyULVTURXTAXXTBY-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.28
Rot. Bonds11

About 8-(5-benzhydryltetrazol-2-yl)octanoic acid

8-(5-benzhydryltetrazol-2-yl)octanoic acid (PubChem CID 10452263) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 8-(5-benzhydryltetrazol-2-yl)octanoic acid.

Molecular Properties

Compound Name8-(5-benzhydryltetrazol-2-yl)octanoic acid
PubChem CID10452263
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name8-(5-benzhydryltetrazol-2-yl)octanoic acid
SMILESO=C(O)CCCCCCCn1nnc(C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C22H26N4O2/c27-20(28)16-10-2-1-3-11-17-26-24-22(23-25-26)21(18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-9,12-15,21H,1-3,10-11,16-17H2,(H,27,28)
InChIKeyULVTURXTAXXTBY-UHFFFAOYSA-N
XLogP4.28
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 8-(5-benzhydryltetrazol-2-yl)octanoic acid?
The IUPAC name of 8-(5-benzhydryltetrazol-2-yl)octanoic acid (CID 10452263) is 8-(5-benzhydryltetrazol-2-yl)octanoic acid.
What is the SMILES notation for 8-(5-benzhydryltetrazol-2-yl)octanoic acid?
The canonical SMILES for 8-(5-benzhydryltetrazol-2-yl)octanoic acid is O=C(O)CCCCCCCn1nnc(C(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 8-(5-benzhydryltetrazol-2-yl)octanoic acid?
The InChIKey is ULVTURXTAXXTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c27-20(28)16-10-2-1-3-11-17-26-24-22(23-25-26)21(18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-9,12-15,21H,1-3,10-11,16-17H2,(H,27,28).
What are the key properties of 8-(5-benzhydryltetrazol-2-yl)octanoic acid?
8-(5-benzhydryltetrazol-2-yl)octanoic acid has a molecular weight of 378.48 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-benzhydryltetrazol-2-yl)octanoic acid is sourced from PubChem (CID 10452263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).