ethyl 1-hexyltetrazole-5-carboxylate

C10H18N4O2 — CID 79317696

IUPACethyl 1-hexyltetrazole-5-carboxylate
SMILESCCCCCCn1nnnc1C(=O)OCC
InChIInChI=1S/C10H18N4O2/c1-3-5-6-7-8-14-9(11-12-13-14)10(15)16-4-2/h3-8H2,1-2H3
InChIKeyHJWLQHOZVARQFQ-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.43
Rot. Bonds7

About ethyl 1-hexyltetrazole-5-carboxylate

ethyl 1-hexyltetrazole-5-carboxylate (PubChem CID 79317696) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl 1-hexyltetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-hexyltetrazole-5-carboxylate
PubChem CID79317696
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Nameethyl 1-hexyltetrazole-5-carboxylate
SMILESCCCCCCn1nnnc1C(=O)OCC
InChIInChI=1S/C10H18N4O2/c1-3-5-6-7-8-14-9(11-12-13-14)10(15)16-4-2/h3-8H2,1-2H3
InChIKeyHJWLQHOZVARQFQ-UHFFFAOYSA-N
XLogP1.43
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.43
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 1-hexyltetrazole-5-carboxylate?
The IUPAC name of ethyl 1-hexyltetrazole-5-carboxylate (CID 79317696) is ethyl 1-hexyltetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-hexyltetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-hexyltetrazole-5-carboxylate is CCCCCCn1nnnc1C(=O)OCC.
What is the InChIKey of ethyl 1-hexyltetrazole-5-carboxylate?
The InChIKey is HJWLQHOZVARQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-3-5-6-7-8-14-9(11-12-13-14)10(15)16-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 1-hexyltetrazole-5-carboxylate?
ethyl 1-hexyltetrazole-5-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hexyltetrazole-5-carboxylate is sourced from PubChem (CID 79317696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).