ethyl 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate

C12H18O4 — CID 10561209

IUPACethyl 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate
SMILESCCOC(=O)C1=C(C)CCCC12OCCO2
InChIInChI=1S/C12H18O4/c1-3-14-11(13)10-9(2)5-4-6-12(10)15-7-8-16-12/h3-8H2,1-2H3
InChIKeyMWNSUWHJSJONHP-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.79
Rot. Bonds2

About ethyl 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate

ethyl 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate (PubChem CID 10561209) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate
PubChem CID10561209
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate
SMILESCCOC(=O)C1=C(C)CCCC12OCCO2
InChIInChI=1S/C12H18O4/c1-3-14-11(13)10-9(2)5-4-6-12(10)15-7-8-16-12/h3-8H2,1-2H3
InChIKeyMWNSUWHJSJONHP-UHFFFAOYSA-N
XLogP1.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate?
The IUPAC name of ethyl 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate (CID 10561209) is ethyl 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate.
What is the SMILES notation for ethyl 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate?
The canonical SMILES for ethyl 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate is CCOC(=O)C1=C(C)CCCC12OCCO2.
What is the InChIKey of ethyl 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate?
The InChIKey is MWNSUWHJSJONHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-14-11(13)10-9(2)5-4-6-12(10)15-7-8-16-12/h3-8H2,1-2H3.
What are the key properties of ethyl 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate?
ethyl 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate is sourced from PubChem (CID 10561209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).