ethyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate

C10H16O5 — CID 67077670

IUPACethyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate
SMILESCCOC(=O)C1COCCC12OCCO2
InChIInChI=1S/C10H16O5/c1-2-13-9(11)8-7-12-4-3-10(8)14-5-6-15-10/h8H,2-7H2,1H3
InChIKeyDNFOGTKEDJKUKP-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.33
Rot. Bonds2

About ethyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate

ethyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate (PubChem CID 67077670) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is ethyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate
PubChem CID67077670
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nameethyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate
SMILESCCOC(=O)C1COCCC12OCCO2
InChIInChI=1S/C10H16O5/c1-2-13-9(11)8-7-12-4-3-10(8)14-5-6-15-10/h8H,2-7H2,1H3
InChIKeyDNFOGTKEDJKUKP-UHFFFAOYSA-N
XLogP0.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate?
The IUPAC name of ethyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate (CID 67077670) is ethyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate.
What is the SMILES notation for ethyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate?
The canonical SMILES for ethyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate is CCOC(=O)C1COCCC12OCCO2.
What is the InChIKey of ethyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate?
The InChIKey is DNFOGTKEDJKUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-2-13-9(11)8-7-12-4-3-10(8)14-5-6-15-10/h8H,2-7H2,1H3.
What are the key properties of ethyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate?
ethyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate has a molecular weight of 216.23 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate is sourced from PubChem (CID 67077670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).