ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate

C12H20O4 — CID 19004805

IUPACethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(C)CCC2(CC1)OCCO2
InChIInChI=1S/C12H20O4/c1-3-14-10(13)11(2)4-6-12(7-5-11)15-8-9-16-12/h3-9H2,1-2H3
InChIKeyVFWAGFFGWYTECB-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.87
Rot. Bonds2

About ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate

ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 19004805) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID19004805
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(C)CCC2(CC1)OCCO2
InChIInChI=1S/C12H20O4/c1-3-14-10(13)11(2)4-6-12(7-5-11)15-8-9-16-12/h3-9H2,1-2H3
InChIKeyVFWAGFFGWYTECB-UHFFFAOYSA-N
XLogP1.87
TPSA44.76 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 ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 19004805) is ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate is CCOC(=O)C1(C)CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is VFWAGFFGWYTECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-14-10(13)11(2)4-6-12(7-5-11)15-8-9-16-12/h3-9H2,1-2H3.
What are the key properties of ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 19004805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).