(2E)-4-[(E)-but-2-en-2-yl]-2-[(E)-3-fluorobut-2-enylidene]-3-methylidene-1-oxa-9-azaspiro[5.5]undec-4-ene

C18H24FNO — CID 143304555

IUPAC(2E)-4-[(E)-but-2-en-2-yl]-2-[(E)-3-fluorobut-2-enylidene]-3-methylidene-1-oxa-9-azaspiro[5.5]undec-4-ene
SMILESC=C1C(/C(C)=C/C)=CC2(CCNCC2)O/C1=C/C=C(\C)F
InChIInChI=1S/C18H24FNO/c1-5-13(2)16-12-18(8-10-20-11-9-18)21-17(15(16)4)7-6-14(3)19/h5-7,12,20H,4,8-11H2,1-3H3/b13-5+,14-6+,17-7+
InChIKeyYVAAPIBMEWCXCV-JOXYNJESSA-N
MW289.39 g/mol
LogP4.34
Rot. Bonds2

About (2E)-4-[(E)-but-2-en-2-yl]-2-[(E)-3-fluorobut-2-enylidene]-3-methylidene-1-oxa-9-azaspiro[5.5]undec-4-ene

(2E)-4-[(E)-but-2-en-2-yl]-2-[(E)-3-fluorobut-2-enylidene]-3-methylidene-1-oxa-9-azaspiro[5.5]undec-4-ene (PubChem CID 143304555) has the molecular formula C18H24FNO and a molecular weight of 289.39 g/mol. Its IUPAC name is (2E)-4-[(E)-but-2-en-2-yl]-2-[(E)-3-fluorobut-2-enylidene]-3-methylidene-1-oxa-9-azaspiro[5.5]undec-4-ene.

Molecular Properties

Compound Name(2E)-4-[(E)-but-2-en-2-yl]-2-[(E)-3-fluorobut-2-enylidene]-3-methylidene-1-oxa-9-azaspiro[5.5]undec-4-ene
PubChem CID143304555
Molecular FormulaC18H24FNO
Molecular Weight289.39 g/mol
Exact Mass289.18
IUPAC Name(2E)-4-[(E)-but-2-en-2-yl]-2-[(E)-3-fluorobut-2-enylidene]-3-methylidene-1-oxa-9-azaspiro[5.5]undec-4-ene
SMILESC=C1C(/C(C)=C/C)=CC2(CCNCC2)O/C1=C/C=C(\C)F
InChIInChI=1S/C18H24FNO/c1-5-13(2)16-12-18(8-10-20-11-9-18)21-17(15(16)4)7-6-14(3)19/h5-7,12,20H,4,8-11H2,1-3H3/b13-5+,14-6+,17-7+
InChIKeyYVAAPIBMEWCXCV-JOXYNJESSA-N
XLogP4.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2E)-4-[(E)-but-2-en-2-yl]-2-[(E)-3-fluorobut-2-enylidene]-3-methylidene-1-oxa-9-azaspiro[5.5]undec-4-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-[(E)-but-2-en-2-yl]-2-[(E)-3-fluorobut-2-enylidene]-3-methylidene-1-oxa-9-azaspiro[5.5]undec-4-ene?
The IUPAC name of (2E)-4-[(E)-but-2-en-2-yl]-2-[(E)-3-fluorobut-2-enylidene]-3-methylidene-1-oxa-9-azaspiro[5.5]undec-4-ene (CID 143304555) is (2E)-4-[(E)-but-2-en-2-yl]-2-[(E)-3-fluorobut-2-enylidene]-3-methylidene-1-oxa-9-azaspiro[5.5]undec-4-ene.
What is the SMILES notation for (2E)-4-[(E)-but-2-en-2-yl]-2-[(E)-3-fluorobut-2-enylidene]-3-methylidene-1-oxa-9-azaspiro[5.5]undec-4-ene?
The canonical SMILES for (2E)-4-[(E)-but-2-en-2-yl]-2-[(E)-3-fluorobut-2-enylidene]-3-methylidene-1-oxa-9-azaspiro[5.5]undec-4-ene is C=C1C(/C(C)=C/C)=CC2(CCNCC2)O/C1=C/C=C(\C)F.
What is the InChIKey of (2E)-4-[(E)-but-2-en-2-yl]-2-[(E)-3-fluorobut-2-enylidene]-3-methylidene-1-oxa-9-azaspiro[5.5]undec-4-ene?
The InChIKey is YVAAPIBMEWCXCV-JOXYNJESSA-N. The full InChI is InChI=1S/C18H24FNO/c1-5-13(2)16-12-18(8-10-20-11-9-18)21-17(15(16)4)7-6-14(3)19/h5-7,12,20H,4,8-11H2,1-3H3/b13-5+,14-6+,17-7+.
What are the key properties of (2E)-4-[(E)-but-2-en-2-yl]-2-[(E)-3-fluorobut-2-enylidene]-3-methylidene-1-oxa-9-azaspiro[5.5]undec-4-ene?
(2E)-4-[(E)-but-2-en-2-yl]-2-[(E)-3-fluorobut-2-enylidene]-3-methylidene-1-oxa-9-azaspiro[5.5]undec-4-ene has a molecular weight of 289.39 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-[(E)-but-2-en-2-yl]-2-[(E)-3-fluorobut-2-enylidene]-3-methylidene-1-oxa-9-azaspiro[5.5]undec-4-ene is sourced from PubChem (CID 143304555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).