ethyl 2,5,5-trimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate

C12H20O4 — CID 3115868

IUPACethyl 2,5,5-trimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1(C)OC12CCOC(C)(C)C2
InChIInChI=1S/C12H20O4/c1-5-14-9(13)11(4)12(16-11)6-7-15-10(2,3)8-12/h5-8H2,1-4H3
InChIKeyHOGNVGAHSJZFOF-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.67
Rot. Bonds2

About ethyl 2,5,5-trimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate

ethyl 2,5,5-trimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate (PubChem CID 3115868) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2,5,5-trimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2,5,5-trimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
PubChem CID3115868
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 2,5,5-trimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1(C)OC12CCOC(C)(C)C2
InChIInChI=1S/C12H20O4/c1-5-14-9(13)11(4)12(16-11)6-7-15-10(2,3)8-12/h5-8H2,1-4H3
InChIKeyHOGNVGAHSJZFOF-UHFFFAOYSA-N
XLogP1.67
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5,5-trimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate?
The IUPAC name of ethyl 2,5,5-trimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate (CID 3115868) is ethyl 2,5,5-trimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for ethyl 2,5,5-trimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for ethyl 2,5,5-trimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate is CCOC(=O)C1(C)OC12CCOC(C)(C)C2.
What is the InChIKey of ethyl 2,5,5-trimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate?
The InChIKey is HOGNVGAHSJZFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-14-9(13)11(4)12(16-11)6-7-15-10(2,3)8-12/h5-8H2,1-4H3.
What are the key properties of ethyl 2,5,5-trimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate?
ethyl 2,5,5-trimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5,5-trimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 3115868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).