(6E)-6-(dimethylaminomethylidene)-1,4-dioxecan-7-one

C11H19NO3 — CID 121354291

IUPAC(6E)-6-(dimethylaminomethylidene)-1,4-dioxecan-7-one
SMILESCN(C)/C=C1\COCCOCCCC1=O
InChIInChI=1S/C11H19NO3/c1-12(2)8-10-9-15-7-6-14-5-3-4-11(10)13/h8H,3-7,9H2,1-2H3/b10-8+
InChIKeySMONVSNCKMIYGR-CSKARUKUSA-N
MW213.28 g/mol
LogP0.83
Rot. Bonds1

About (6E)-6-(dimethylaminomethylidene)-1,4-dioxecan-7-one

(6E)-6-(dimethylaminomethylidene)-1,4-dioxecan-7-one (PubChem CID 121354291) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (6E)-6-(dimethylaminomethylidene)-1,4-dioxecan-7-one.

Molecular Properties

Compound Name(6E)-6-(dimethylaminomethylidene)-1,4-dioxecan-7-one
PubChem CID121354291
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(6E)-6-(dimethylaminomethylidene)-1,4-dioxecan-7-one
SMILESCN(C)/C=C1\COCCOCCCC1=O
InChIInChI=1S/C11H19NO3/c1-12(2)8-10-9-15-7-6-14-5-3-4-11(10)13/h8H,3-7,9H2,1-2H3/b10-8+
InChIKeySMONVSNCKMIYGR-CSKARUKUSA-N
XLogP0.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.83
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 (6E)-6-(dimethylaminomethylidene)-1,4-dioxecan-7-one?
The IUPAC name of (6E)-6-(dimethylaminomethylidene)-1,4-dioxecan-7-one (CID 121354291) is (6E)-6-(dimethylaminomethylidene)-1,4-dioxecan-7-one.
What is the SMILES notation for (6E)-6-(dimethylaminomethylidene)-1,4-dioxecan-7-one?
The canonical SMILES for (6E)-6-(dimethylaminomethylidene)-1,4-dioxecan-7-one is CN(C)/C=C1\COCCOCCCC1=O.
What is the InChIKey of (6E)-6-(dimethylaminomethylidene)-1,4-dioxecan-7-one?
The InChIKey is SMONVSNCKMIYGR-CSKARUKUSA-N. The full InChI is InChI=1S/C11H19NO3/c1-12(2)8-10-9-15-7-6-14-5-3-4-11(10)13/h8H,3-7,9H2,1-2H3/b10-8+.
What are the key properties of (6E)-6-(dimethylaminomethylidene)-1,4-dioxecan-7-one?
(6E)-6-(dimethylaminomethylidene)-1,4-dioxecan-7-one has a molecular weight of 213.28 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(dimethylaminomethylidene)-1,4-dioxecan-7-one is sourced from PubChem (CID 121354291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).