(8E)-10-methylidene-3,6,11-trioxa-1-azabicyclo[11.3.0]hexadec-8-en-16-one

C13H19NO4 — CID 142580696

IUPAC(8E)-10-methylidene-3,6,11-trioxa-1-azabicyclo[11.3.0]hexadec-8-en-16-one
SMILESC=C1/C=C/COCCOCN2C(=O)CCC2CO1
InChIInChI=1S/C13H19NO4/c1-11-3-2-6-16-7-8-17-10-14-12(9-18-11)4-5-13(14)15/h2-3,12H,1,4-10H2/b3-2+
InChIKeyQCLOPJRGYGTBRI-NSCUHMNNSA-N
MW253.30 g/mol
LogP1.07
Rot. Bonds

About (8E)-10-methylidene-3,6,11-trioxa-1-azabicyclo[11.3.0]hexadec-8-en-16-one

(8E)-10-methylidene-3,6,11-trioxa-1-azabicyclo[11.3.0]hexadec-8-en-16-one (PubChem CID 142580696) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (8E)-10-methylidene-3,6,11-trioxa-1-azabicyclo[11.3.0]hexadec-8-en-16-one.

Molecular Properties

Compound Name(8E)-10-methylidene-3,6,11-trioxa-1-azabicyclo[11.3.0]hexadec-8-en-16-one
PubChem CID142580696
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(8E)-10-methylidene-3,6,11-trioxa-1-azabicyclo[11.3.0]hexadec-8-en-16-one
SMILESC=C1/C=C/COCCOCN2C(=O)CCC2CO1
InChIInChI=1S/C13H19NO4/c1-11-3-2-6-16-7-8-17-10-14-12(9-18-11)4-5-13(14)15/h2-3,12H,1,4-10H2/b3-2+
InChIKeyQCLOPJRGYGTBRI-NSCUHMNNSA-N
XLogP1.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8E)-10-methylidene-3,6,11-trioxa-1-azabicyclo[11.3.0]hexadec-8-en-16-one?
The IUPAC name of (8E)-10-methylidene-3,6,11-trioxa-1-azabicyclo[11.3.0]hexadec-8-en-16-one (CID 142580696) is (8E)-10-methylidene-3,6,11-trioxa-1-azabicyclo[11.3.0]hexadec-8-en-16-one.
What is the SMILES notation for (8E)-10-methylidene-3,6,11-trioxa-1-azabicyclo[11.3.0]hexadec-8-en-16-one?
The canonical SMILES for (8E)-10-methylidene-3,6,11-trioxa-1-azabicyclo[11.3.0]hexadec-8-en-16-one is C=C1/C=C/COCCOCN2C(=O)CCC2CO1.
What is the InChIKey of (8E)-10-methylidene-3,6,11-trioxa-1-azabicyclo[11.3.0]hexadec-8-en-16-one?
The InChIKey is QCLOPJRGYGTBRI-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H19NO4/c1-11-3-2-6-16-7-8-17-10-14-12(9-18-11)4-5-13(14)15/h2-3,12H,1,4-10H2/b3-2+.
What are the key properties of (8E)-10-methylidene-3,6,11-trioxa-1-azabicyclo[11.3.0]hexadec-8-en-16-one?
(8E)-10-methylidene-3,6,11-trioxa-1-azabicyclo[11.3.0]hexadec-8-en-16-one has a molecular weight of 253.30 g/mol, XLogP of 1.07, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-10-methylidene-3,6,11-trioxa-1-azabicyclo[11.3.0]hexadec-8-en-16-one is sourced from PubChem (CID 142580696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).