ethyl 7-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate

C12H20O4 — CID 58557462

IUPACethyl 7-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
SMILESCCOC(=O)C1CC2(CC1CC)OCCO2
InChIInChI=1S/C12H20O4/c1-3-9-7-12(15-5-6-16-12)8-10(9)11(13)14-4-2/h9-10H,3-8H2,1-2H3
InChIKeyGIVQATSFIGOPCY-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.73
Rot. Bonds3

About ethyl 7-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate

ethyl 7-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate (PubChem CID 58557462) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 7-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Nameethyl 7-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
PubChem CID58557462
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 7-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
SMILESCCOC(=O)C1CC2(CC1CC)OCCO2
InChIInChI=1S/C12H20O4/c1-3-9-7-12(15-5-6-16-12)8-10(9)11(13)14-4-2/h9-10H,3-8H2,1-2H3
InChIKeyGIVQATSFIGOPCY-UHFFFAOYSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of ethyl 7-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate (CID 58557462) is ethyl 7-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for ethyl 7-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for ethyl 7-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate is CCOC(=O)C1CC2(CC1CC)OCCO2.
What is the InChIKey of ethyl 7-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate?
The InChIKey is GIVQATSFIGOPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-9-7-12(15-5-6-16-12)8-10(9)11(13)14-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 7-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate?
ethyl 7-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 58557462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).