ethyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)tetrazole-5-carboxylate

C13H20N4O4 — CID 79907353

IUPACethyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H20N4O4/c1-2-20-12(18)11-14-15-16-17(11)10-3-6-21-13(9-10)4-7-19-8-5-13/h10H,2-9H2,1H3
InChIKeyPLENBCJRNGUPIQ-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.75
Rot. Bonds3

About ethyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)tetrazole-5-carboxylate

ethyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)tetrazole-5-carboxylate (PubChem CID 79907353) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is ethyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)tetrazole-5-carboxylate
PubChem CID79907353
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Nameethyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H20N4O4/c1-2-20-12(18)11-14-15-16-17(11)10-3-6-21-13(9-10)4-7-19-8-5-13/h10H,2-9H2,1H3
InChIKeyPLENBCJRNGUPIQ-UHFFFAOYSA-N
XLogP0.75
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)tetrazole-5-carboxylate (CID 79907353) is ethyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)tetrazole-5-carboxylate is CCOC(=O)c1nnnn1C1CCOC2(CCOCC2)C1.
What is the InChIKey of ethyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)tetrazole-5-carboxylate?
The InChIKey is PLENBCJRNGUPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-2-20-12(18)11-14-15-16-17(11)10-3-6-21-13(9-10)4-7-19-8-5-13/h10H,2-9H2,1H3.
What are the key properties of ethyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)tetrazole-5-carboxylate?
ethyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)tetrazole-5-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)tetrazole-5-carboxylate is sourced from PubChem (CID 79907353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).