ethyl 1-dodecyltetrazole-5-carboxylate

C16H30N4O2 — CID 10495189

IUPACethyl 1-dodecyltetrazole-5-carboxylate
SMILESCCCCCCCCCCCCn1nnnc1C(=O)OCC
InChIInChI=1S/C16H30N4O2/c1-3-5-6-7-8-9-10-11-12-13-14-20-15(17-18-19-20)16(21)22-4-2/h3-14H2,1-2H3
InChIKeyQABWWWXUUWMYDK-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.77
Rot. Bonds13

About ethyl 1-dodecyltetrazole-5-carboxylate

ethyl 1-dodecyltetrazole-5-carboxylate (PubChem CID 10495189) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is ethyl 1-dodecyltetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-dodecyltetrazole-5-carboxylate
PubChem CID10495189
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC Nameethyl 1-dodecyltetrazole-5-carboxylate
SMILESCCCCCCCCCCCCn1nnnc1C(=O)OCC
InChIInChI=1S/C16H30N4O2/c1-3-5-6-7-8-9-10-11-12-13-14-20-15(17-18-19-20)16(21)22-4-2/h3-14H2,1-2H3
InChIKeyQABWWWXUUWMYDK-UHFFFAOYSA-N
XLogP3.77
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.77
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 1-dodecyltetrazole-5-carboxylate?
The IUPAC name of ethyl 1-dodecyltetrazole-5-carboxylate (CID 10495189) is ethyl 1-dodecyltetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-dodecyltetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-dodecyltetrazole-5-carboxylate is CCCCCCCCCCCCn1nnnc1C(=O)OCC.
What is the InChIKey of ethyl 1-dodecyltetrazole-5-carboxylate?
The InChIKey is QABWWWXUUWMYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-3-5-6-7-8-9-10-11-12-13-14-20-15(17-18-19-20)16(21)22-4-2/h3-14H2,1-2H3.
What are the key properties of ethyl 1-dodecyltetrazole-5-carboxylate?
ethyl 1-dodecyltetrazole-5-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 3.77, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-dodecyltetrazole-5-carboxylate is sourced from PubChem (CID 10495189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).