ethyl 2-(1-dodecyltetrazol-5-yl)-2-methylpropanoate

C19H36N4O2 — CID 10498217

IUPACethyl 2-(1-dodecyltetrazol-5-yl)-2-methylpropanoate
SMILESCCCCCCCCCCCCn1nnnc1C(C)(C)C(=O)OCC
InChIInChI=1S/C19H36N4O2/c1-5-7-8-9-10-11-12-13-14-15-16-23-17(20-21-22-23)19(3,4)18(24)25-6-2/h5-16H2,1-4H3
InChIKeyBTEJUHJHUBMWGR-UHFFFAOYSA-N
MW352.52 g/mol
LogP4.43
Rot. Bonds14

About ethyl 2-(1-dodecyltetrazol-5-yl)-2-methylpropanoate

ethyl 2-(1-dodecyltetrazol-5-yl)-2-methylpropanoate (PubChem CID 10498217) has the molecular formula C19H36N4O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is ethyl 2-(1-dodecyltetrazol-5-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(1-dodecyltetrazol-5-yl)-2-methylpropanoate
PubChem CID10498217
Molecular FormulaC19H36N4O2
Molecular Weight352.52 g/mol
Exact Mass352.28
IUPAC Nameethyl 2-(1-dodecyltetrazol-5-yl)-2-methylpropanoate
SMILESCCCCCCCCCCCCn1nnnc1C(C)(C)C(=O)OCC
InChIInChI=1S/C19H36N4O2/c1-5-7-8-9-10-11-12-13-14-15-16-23-17(20-21-22-23)19(3,4)18(24)25-6-2/h5-16H2,1-4H3
InChIKeyBTEJUHJHUBMWGR-UHFFFAOYSA-N
XLogP4.43
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
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 ethyl 2-(1-dodecyltetrazol-5-yl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(1-dodecyltetrazol-5-yl)-2-methylpropanoate (CID 10498217) is ethyl 2-(1-dodecyltetrazol-5-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(1-dodecyltetrazol-5-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(1-dodecyltetrazol-5-yl)-2-methylpropanoate is CCCCCCCCCCCCn1nnnc1C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 2-(1-dodecyltetrazol-5-yl)-2-methylpropanoate?
The InChIKey is BTEJUHJHUBMWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2/c1-5-7-8-9-10-11-12-13-14-15-16-23-17(20-21-22-23)19(3,4)18(24)25-6-2/h5-16H2,1-4H3.
What are the key properties of ethyl 2-(1-dodecyltetrazol-5-yl)-2-methylpropanoate?
ethyl 2-(1-dodecyltetrazol-5-yl)-2-methylpropanoate has a molecular weight of 352.52 g/mol, XLogP of 4.43, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-dodecyltetrazol-5-yl)-2-methylpropanoate is sourced from PubChem (CID 10498217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).