(7E)-7-(dimethylaminomethylidene)-1,4-dioxaspiro[4.5]decan-8-one

C11H17NO3 — CID 10846176

IUPAC(7E)-7-(dimethylaminomethylidene)-1,4-dioxaspiro[4.5]decan-8-one
SMILESCN(C)/C=C1\CC2(CCC1=O)OCCO2
InChIInChI=1S/C11H17NO3/c1-12(2)8-9-7-11(4-3-10(9)13)14-5-6-15-11/h8H,3-7H2,1-2H3/b9-8+
InChIKeyUSQWGPXPMUGWHI-CMDGGOBGSA-N
MW211.26 g/mol
LogP0.93
Rot. Bonds1

About (7E)-7-(dimethylaminomethylidene)-1,4-dioxaspiro[4.5]decan-8-one

(7E)-7-(dimethylaminomethylidene)-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 10846176) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (7E)-7-(dimethylaminomethylidene)-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name(7E)-7-(dimethylaminomethylidene)-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID10846176
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(7E)-7-(dimethylaminomethylidene)-1,4-dioxaspiro[4.5]decan-8-one
SMILESCN(C)/C=C1\CC2(CCC1=O)OCCO2
InChIInChI=1S/C11H17NO3/c1-12(2)8-9-7-11(4-3-10(9)13)14-5-6-15-11/h8H,3-7H2,1-2H3/b9-8+
InChIKeyUSQWGPXPMUGWHI-CMDGGOBGSA-N
XLogP0.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-(dimethylaminomethylidene)-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of (7E)-7-(dimethylaminomethylidene)-1,4-dioxaspiro[4.5]decan-8-one (CID 10846176) is (7E)-7-(dimethylaminomethylidene)-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for (7E)-7-(dimethylaminomethylidene)-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for (7E)-7-(dimethylaminomethylidene)-1,4-dioxaspiro[4.5]decan-8-one is CN(C)/C=C1\CC2(CCC1=O)OCCO2.
What is the InChIKey of (7E)-7-(dimethylaminomethylidene)-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is USQWGPXPMUGWHI-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H17NO3/c1-12(2)8-9-7-11(4-3-10(9)13)14-5-6-15-11/h8H,3-7H2,1-2H3/b9-8+.
What are the key properties of (7E)-7-(dimethylaminomethylidene)-1,4-dioxaspiro[4.5]decan-8-one?
(7E)-7-(dimethylaminomethylidene)-1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 211.26 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-(dimethylaminomethylidene)-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 10846176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).