6-(dimethylaminomethylidene)-1,4-dioxonan-7-one

C10H17NO3 — CID 91362678

IUPAC6-(dimethylaminomethylidene)-1,4-dioxonan-7-one
SMILESCN(C)C=C1COCCOCCC1=O
InChIInChI=1S/C10H17NO3/c1-11(2)7-9-8-14-6-5-13-4-3-10(9)12/h7H,3-6,8H2,1-2H3
InChIKeyVPKOXMRUYBZZHM-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.44
Rot. Bonds1

About 6-(dimethylaminomethylidene)-1,4-dioxonan-7-one

6-(dimethylaminomethylidene)-1,4-dioxonan-7-one (PubChem CID 91362678) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 6-(dimethylaminomethylidene)-1,4-dioxonan-7-one.

Molecular Properties

Compound Name6-(dimethylaminomethylidene)-1,4-dioxonan-7-one
PubChem CID91362678
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name6-(dimethylaminomethylidene)-1,4-dioxonan-7-one
SMILESCN(C)C=C1COCCOCCC1=O
InChIInChI=1S/C10H17NO3/c1-11(2)7-9-8-14-6-5-13-4-3-10(9)12/h7H,3-6,8H2,1-2H3
InChIKeyVPKOXMRUYBZZHM-UHFFFAOYSA-N
XLogP0.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.44
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 6-(dimethylaminomethylidene)-1,4-dioxonan-7-one?
The IUPAC name of 6-(dimethylaminomethylidene)-1,4-dioxonan-7-one (CID 91362678) is 6-(dimethylaminomethylidene)-1,4-dioxonan-7-one.
What is the SMILES notation for 6-(dimethylaminomethylidene)-1,4-dioxonan-7-one?
The canonical SMILES for 6-(dimethylaminomethylidene)-1,4-dioxonan-7-one is CN(C)C=C1COCCOCCC1=O.
What is the InChIKey of 6-(dimethylaminomethylidene)-1,4-dioxonan-7-one?
The InChIKey is VPKOXMRUYBZZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-11(2)7-9-8-14-6-5-13-4-3-10(9)12/h7H,3-6,8H2,1-2H3.
What are the key properties of 6-(dimethylaminomethylidene)-1,4-dioxonan-7-one?
6-(dimethylaminomethylidene)-1,4-dioxonan-7-one has a molecular weight of 199.25 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylaminomethylidene)-1,4-dioxonan-7-one is sourced from PubChem (CID 91362678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).