(3E)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4-oxazepane

C11H17NO — CID 130320370

IUPAC(3E)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4-oxazepane
SMILESC=C1OCCCN/C1=C/C(C)=C\C
InChIInChI=1S/C11H17NO/c1-4-9(2)8-11-10(3)13-7-5-6-12-11/h4,8,12H,3,5-7H2,1-2H3/b9-4-,11-8+
InChIKeyMGEBFVKOXJCMLC-GVXASNAJSA-N
MW179.26 g/mol
LogP2.36
Rot. Bonds1

About (3E)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4-oxazepane

(3E)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4-oxazepane (PubChem CID 130320370) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (3E)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4-oxazepane.

Molecular Properties

Compound Name(3E)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4-oxazepane
PubChem CID130320370
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(3E)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4-oxazepane
SMILESC=C1OCCCN/C1=C/C(C)=C\C
InChIInChI=1S/C11H17NO/c1-4-9(2)8-11-10(3)13-7-5-6-12-11/h4,8,12H,3,5-7H2,1-2H3/b9-4-,11-8+
InChIKeyMGEBFVKOXJCMLC-GVXASNAJSA-N
XLogP2.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4-oxazepane?
The IUPAC name of (3E)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4-oxazepane (CID 130320370) is (3E)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4-oxazepane.
What is the SMILES notation for (3E)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4-oxazepane?
The canonical SMILES for (3E)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4-oxazepane is C=C1OCCCN/C1=C/C(C)=C\C.
What is the InChIKey of (3E)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4-oxazepane?
The InChIKey is MGEBFVKOXJCMLC-GVXASNAJSA-N. The full InChI is InChI=1S/C11H17NO/c1-4-9(2)8-11-10(3)13-7-5-6-12-11/h4,8,12H,3,5-7H2,1-2H3/b9-4-,11-8+.
What are the key properties of (3E)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4-oxazepane?
(3E)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4-oxazepane has a molecular weight of 179.26 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4-oxazepane is sourced from PubChem (CID 130320370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).