4-[1-[3-(2,6-dimethylphenoxy)propyl]tetrazol-5-yl]oxan-4-ol

C17H24N4O3 — CID 122152921

IUPAC4-[1-[3-(2,6-dimethylphenoxy)propyl]tetrazol-5-yl]oxan-4-ol
SMILESCc1cccc(C)c1OCCCn1nnnc1C1(O)CCOCC1
InChIInChI=1S/C17H24N4O3/c1-13-5-3-6-14(2)15(13)24-10-4-9-21-16(18-19-20-21)17(22)7-11-23-12-8-17/h3,5-6,22H,4,7-12H2,1-2H3
InChIKeyBJHVVKDEFDFPHZ-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.76
Rot. Bonds6

About 4-[1-[3-(2,6-dimethylphenoxy)propyl]tetrazol-5-yl]oxan-4-ol

4-[1-[3-(2,6-dimethylphenoxy)propyl]tetrazol-5-yl]oxan-4-ol (PubChem CID 122152921) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-[1-[3-(2,6-dimethylphenoxy)propyl]tetrazol-5-yl]oxan-4-ol.

Molecular Properties

Compound Name4-[1-[3-(2,6-dimethylphenoxy)propyl]tetrazol-5-yl]oxan-4-ol
PubChem CID122152921
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name4-[1-[3-(2,6-dimethylphenoxy)propyl]tetrazol-5-yl]oxan-4-ol
SMILESCc1cccc(C)c1OCCCn1nnnc1C1(O)CCOCC1
InChIInChI=1S/C17H24N4O3/c1-13-5-3-6-14(2)15(13)24-10-4-9-21-16(18-19-20-21)17(22)7-11-23-12-8-17/h3,5-6,22H,4,7-12H2,1-2H3
InChIKeyBJHVVKDEFDFPHZ-UHFFFAOYSA-N
XLogP1.76
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[1-[3-(2,6-dimethylphenoxy)propyl]tetrazol-5-yl]oxan-4-ol?
The IUPAC name of 4-[1-[3-(2,6-dimethylphenoxy)propyl]tetrazol-5-yl]oxan-4-ol (CID 122152921) is 4-[1-[3-(2,6-dimethylphenoxy)propyl]tetrazol-5-yl]oxan-4-ol.
What is the SMILES notation for 4-[1-[3-(2,6-dimethylphenoxy)propyl]tetrazol-5-yl]oxan-4-ol?
The canonical SMILES for 4-[1-[3-(2,6-dimethylphenoxy)propyl]tetrazol-5-yl]oxan-4-ol is Cc1cccc(C)c1OCCCn1nnnc1C1(O)CCOCC1.
What is the InChIKey of 4-[1-[3-(2,6-dimethylphenoxy)propyl]tetrazol-5-yl]oxan-4-ol?
The InChIKey is BJHVVKDEFDFPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-13-5-3-6-14(2)15(13)24-10-4-9-21-16(18-19-20-21)17(22)7-11-23-12-8-17/h3,5-6,22H,4,7-12H2,1-2H3.
What are the key properties of 4-[1-[3-(2,6-dimethylphenoxy)propyl]tetrazol-5-yl]oxan-4-ol?
4-[1-[3-(2,6-dimethylphenoxy)propyl]tetrazol-5-yl]oxan-4-ol has a molecular weight of 332.40 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(2,6-dimethylphenoxy)propyl]tetrazol-5-yl]oxan-4-ol is sourced from PubChem (CID 122152921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).