ethyl 8-(tetrazol-1-yl)octanoate

C11H20N4O2 — CID 54070001

IUPACethyl 8-(tetrazol-1-yl)octanoate
SMILESCCOC(=O)CCCCCCCn1cnnn1
InChIInChI=1S/C11H20N4O2/c1-2-17-11(16)8-6-4-3-5-7-9-15-10-12-13-14-15/h10H,2-9H2,1H3
InChIKeyMFTJIFXGFVMSMR-UHFFFAOYSA-N
MW240.31 g/mol
LogP1.58
Rot. Bonds9

About ethyl 8-(tetrazol-1-yl)octanoate

ethyl 8-(tetrazol-1-yl)octanoate (PubChem CID 54070001) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is ethyl 8-(tetrazol-1-yl)octanoate.

Molecular Properties

Compound Nameethyl 8-(tetrazol-1-yl)octanoate
PubChem CID54070001
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Nameethyl 8-(tetrazol-1-yl)octanoate
SMILESCCOC(=O)CCCCCCCn1cnnn1
InChIInChI=1S/C11H20N4O2/c1-2-17-11(16)8-6-4-3-5-7-9-15-10-12-13-14-15/h10H,2-9H2,1H3
InChIKeyMFTJIFXGFVMSMR-UHFFFAOYSA-N
XLogP1.58
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.58
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 8-(tetrazol-1-yl)octanoate?
The IUPAC name of ethyl 8-(tetrazol-1-yl)octanoate (CID 54070001) is ethyl 8-(tetrazol-1-yl)octanoate.
What is the SMILES notation for ethyl 8-(tetrazol-1-yl)octanoate?
The canonical SMILES for ethyl 8-(tetrazol-1-yl)octanoate is CCOC(=O)CCCCCCCn1cnnn1.
What is the InChIKey of ethyl 8-(tetrazol-1-yl)octanoate?
The InChIKey is MFTJIFXGFVMSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-2-17-11(16)8-6-4-3-5-7-9-15-10-12-13-14-15/h10H,2-9H2,1H3.
What are the key properties of ethyl 8-(tetrazol-1-yl)octanoate?
ethyl 8-(tetrazol-1-yl)octanoate has a molecular weight of 240.31 g/mol, XLogP of 1.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(tetrazol-1-yl)octanoate is sourced from PubChem (CID 54070001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).