5-[4-(3,5-ditert-butylphenoxy)butyl]-2H-tetrazole

C19H30N4O — CID 15067994

IUPAC5-[4-(3,5-ditert-butylphenoxy)butyl]-2H-tetrazole
SMILESCC(C)(C)c1cc(OCCCCc2nn[nH]n2)cc(C(C)(C)C)c1
InChIInChI=1S/C19H30N4O/c1-18(2,3)14-11-15(19(4,5)6)13-16(12-14)24-10-8-7-9-17-20-22-23-21-17/h11-13H,7-10H2,1-6H3,(H,20,21,22,23)
InChIKeyGRUMPWZTRUJPLQ-UHFFFAOYSA-N
MW330.48 g/mol
LogP4.20
Rot. Bonds6

About 5-[4-(3,5-ditert-butylphenoxy)butyl]-2H-tetrazole

5-[4-(3,5-ditert-butylphenoxy)butyl]-2H-tetrazole (PubChem CID 15067994) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is 5-[4-(3,5-ditert-butylphenoxy)butyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[4-(3,5-ditert-butylphenoxy)butyl]-2H-tetrazole
PubChem CID15067994
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name5-[4-(3,5-ditert-butylphenoxy)butyl]-2H-tetrazole
SMILESCC(C)(C)c1cc(OCCCCc2nn[nH]n2)cc(C(C)(C)C)c1
InChIInChI=1S/C19H30N4O/c1-18(2,3)14-11-15(19(4,5)6)13-16(12-14)24-10-8-7-9-17-20-22-23-21-17/h11-13H,7-10H2,1-6H3,(H,20,21,22,23)
InChIKeyGRUMPWZTRUJPLQ-UHFFFAOYSA-N
XLogP4.20
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[11-(2H-tetrazol-5-yl)undecyl]-2H-tetrazole
CID 172619754
5-(4-butoxybutyl)-2H-tetrazole
CID 90689565
1-butoxy-3,5-ditert-butylbenzene
CID 57175272
5-(6-hexoxyhexyl)-2H-tetrazole
CID 68731797
5-pentyl-2H-tetrazole
CID 139080284
1,3-ditert-butyl-5-[(3,5-ditert-butylphenoxy)methoxy]benzene
CID 21044549
1,3-ditert-butyl-5-[[4-[9-[4-[(3,5-ditert-butylphenoxy)methyl]phenoxy]nonoxy]phenyl]methoxy]benzene
CID 177395046
5-(5-methylhexyl)-2H-tetrazole
CID 21044006
5-[(3,5-dimethylphenoxy)methyl]-2H-tetrazole
CID 82076911
1,3-ditert-butyl-5-[2-(4-methylphenoxy)ethoxy]benzene
CID 86190346
5-[2-[2-[2-(2H-tetrazol-5-yl)ethoxy]ethoxy]ethyl]-2H-tetrazole
CID 13101701
5-(3-fluoropropyl)-2H-tetrazole
CID 81109495

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,5-ditert-butylphenoxy)butyl]-2H-tetrazole?
The IUPAC name of 5-[4-(3,5-ditert-butylphenoxy)butyl]-2H-tetrazole (CID 15067994) is 5-[4-(3,5-ditert-butylphenoxy)butyl]-2H-tetrazole.
What is the SMILES notation for 5-[4-(3,5-ditert-butylphenoxy)butyl]-2H-tetrazole?
The canonical SMILES for 5-[4-(3,5-ditert-butylphenoxy)butyl]-2H-tetrazole is CC(C)(C)c1cc(OCCCCc2nn[nH]n2)cc(C(C)(C)C)c1.
What is the InChIKey of 5-[4-(3,5-ditert-butylphenoxy)butyl]-2H-tetrazole?
The InChIKey is GRUMPWZTRUJPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O/c1-18(2,3)14-11-15(19(4,5)6)13-16(12-14)24-10-8-7-9-17-20-22-23-21-17/h11-13H,7-10H2,1-6H3,(H,20,21,22,23).
What are the key properties of 5-[4-(3,5-ditert-butylphenoxy)butyl]-2H-tetrazole?
5-[4-(3,5-ditert-butylphenoxy)butyl]-2H-tetrazole has a molecular weight of 330.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,5-ditert-butylphenoxy)butyl]-2H-tetrazole is sourced from PubChem (CID 15067994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).