methyl 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate

C12H20O4 — CID 66911051

IUPACmethyl 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCC1COC2(CCC(C(=O)OC)CC2)O1
InChIInChI=1S/C12H20O4/c1-3-10-8-15-12(16-10)6-4-9(5-7-12)11(13)14-2/h9-10H,3-8H2,1-2H3
InChIKeySRQMCXWXIRFPIA-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.87
Rot. Bonds2

About methyl 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate

methyl 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 66911051) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID66911051
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCC1COC2(CCC(C(=O)OC)CC2)O1
InChIInChI=1S/C12H20O4/c1-3-10-8-15-12(16-10)6-4-9(5-7-12)11(13)14-2/h9-10H,3-8H2,1-2H3
InChIKeySRQMCXWXIRFPIA-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 methyl 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of methyl 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 66911051) is methyl 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for methyl 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for methyl 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate is CCC1COC2(CCC(C(=O)OC)CC2)O1.
What is the InChIKey of methyl 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is SRQMCXWXIRFPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-10-8-15-12(16-10)6-4-9(5-7-12)11(13)14-2/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
methyl 3-ethyl-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 methyl 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 66911051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).