ethyl 9,9-dimethyl-1,4,8-trioxaspiro[4.5]dec-6-ene-7-carboxylate

C12H18O5 — CID 172628530

IUPACethyl 9,9-dimethyl-1,4,8-trioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CC(C)(C)O1)OCCO2
InChIInChI=1S/C12H18O5/c1-4-14-10(13)9-7-12(15-5-6-16-12)8-11(2,3)17-9/h7H,4-6,8H2,1-3H3
InChIKeyDOTARWJQGXNEHQ-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.38
Rot. Bonds2

About ethyl 9,9-dimethyl-1,4,8-trioxaspiro[4.5]dec-6-ene-7-carboxylate

ethyl 9,9-dimethyl-1,4,8-trioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 172628530) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 9,9-dimethyl-1,4,8-trioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 9,9-dimethyl-1,4,8-trioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID172628530
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl 9,9-dimethyl-1,4,8-trioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CC(C)(C)O1)OCCO2
InChIInChI=1S/C12H18O5/c1-4-14-10(13)9-7-12(15-5-6-16-12)8-11(2,3)17-9/h7H,4-6,8H2,1-3H3
InChIKeyDOTARWJQGXNEHQ-UHFFFAOYSA-N
XLogP1.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 9,9-dimethyl-1,4,8-trioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 9,9-dimethyl-1,4,8-trioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 172628530) is ethyl 9,9-dimethyl-1,4,8-trioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for ethyl 9,9-dimethyl-1,4,8-trioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 9,9-dimethyl-1,4,8-trioxaspiro[4.5]dec-6-ene-7-carboxylate is CCOC(=O)C1=CC2(CC(C)(C)O1)OCCO2.
What is the InChIKey of ethyl 9,9-dimethyl-1,4,8-trioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is DOTARWJQGXNEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-14-10(13)9-7-12(15-5-6-16-12)8-11(2,3)17-9/h7H,4-6,8H2,1-3H3.
What are the key properties of ethyl 9,9-dimethyl-1,4,8-trioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 9,9-dimethyl-1,4,8-trioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9,9-dimethyl-1,4,8-trioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 172628530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).