[(2Z,5Z)-7-(2-tert-butyltetrazol-5-yl)octa-2,5,7-trien-3-yl]boronic acid

C13H21BN4O2 — CID 142171069

IUPAC[(2Z,5Z)-7-(2-tert-butyltetrazol-5-yl)octa-2,5,7-trien-3-yl]boronic acid
SMILESC=C(/C=C\C/C(=C\C)B(O)O)c1nnn(C(C)(C)C)n1
InChIInChI=1S/C13H21BN4O2/c1-6-11(14(19)20)9-7-8-10(2)12-15-17-18(16-12)13(3,4)5/h6-8,19-20H,2,9H2,1,3-5H3/b8-7-,11-6+
InChIKeyNEADGIFSJMMVMQ-YKFSIMETSA-N
MW276.15 g/mol
LogP1.35
Rot. Bonds5

About [(2Z,5Z)-7-(2-tert-butyltetrazol-5-yl)octa-2,5,7-trien-3-yl]boronic acid

[(2Z,5Z)-7-(2-tert-butyltetrazol-5-yl)octa-2,5,7-trien-3-yl]boronic acid (PubChem CID 142171069) has the molecular formula C13H21BN4O2 and a molecular weight of 276.15 g/mol. Its IUPAC name is [(2Z,5Z)-7-(2-tert-butyltetrazol-5-yl)octa-2,5,7-trien-3-yl]boronic acid.

Molecular Properties

Compound Name[(2Z,5Z)-7-(2-tert-butyltetrazol-5-yl)octa-2,5,7-trien-3-yl]boronic acid
PubChem CID142171069
Molecular FormulaC13H21BN4O2
Molecular Weight276.15 g/mol
Exact Mass276.18
IUPAC Name[(2Z,5Z)-7-(2-tert-butyltetrazol-5-yl)octa-2,5,7-trien-3-yl]boronic acid
SMILESC=C(/C=C\C/C(=C\C)B(O)O)c1nnn(C(C)(C)C)n1
InChIInChI=1S/C13H21BN4O2/c1-6-11(14(19)20)9-7-8-10(2)12-15-17-18(16-12)13(3,4)5/h6-8,19-20H,2,9H2,1,3-5H3/b8-7-,11-6+
InChIKeyNEADGIFSJMMVMQ-YKFSIMETSA-N
XLogP1.35
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2Z,5Z)-7-(2-tert-butyltetrazol-5-yl)octa-2,5,7-trien-3-yl]boronic acid?
The IUPAC name of [(2Z,5Z)-7-(2-tert-butyltetrazol-5-yl)octa-2,5,7-trien-3-yl]boronic acid (CID 142171069) is [(2Z,5Z)-7-(2-tert-butyltetrazol-5-yl)octa-2,5,7-trien-3-yl]boronic acid.
What is the SMILES notation for [(2Z,5Z)-7-(2-tert-butyltetrazol-5-yl)octa-2,5,7-trien-3-yl]boronic acid?
The canonical SMILES for [(2Z,5Z)-7-(2-tert-butyltetrazol-5-yl)octa-2,5,7-trien-3-yl]boronic acid is C=C(/C=C\C/C(=C\C)B(O)O)c1nnn(C(C)(C)C)n1.
What is the InChIKey of [(2Z,5Z)-7-(2-tert-butyltetrazol-5-yl)octa-2,5,7-trien-3-yl]boronic acid?
The InChIKey is NEADGIFSJMMVMQ-YKFSIMETSA-N. The full InChI is InChI=1S/C13H21BN4O2/c1-6-11(14(19)20)9-7-8-10(2)12-15-17-18(16-12)13(3,4)5/h6-8,19-20H,2,9H2,1,3-5H3/b8-7-,11-6+.
What are the key properties of [(2Z,5Z)-7-(2-tert-butyltetrazol-5-yl)octa-2,5,7-trien-3-yl]boronic acid?
[(2Z,5Z)-7-(2-tert-butyltetrazol-5-yl)octa-2,5,7-trien-3-yl]boronic acid has a molecular weight of 276.15 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,5Z)-7-(2-tert-butyltetrazol-5-yl)octa-2,5,7-trien-3-yl]boronic acid is sourced from PubChem (CID 142171069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).