(5E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-methylidene-3-[(Z)-prop-1-enyl]cyclohex-2-ene-1,4-dione;ethane

C20H28O2 — CID 144875528

IUPAC(5E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-methylidene-3-[(Z)-prop-1-enyl]cyclohex-2-ene-1,4-dione;ethane
SMILESC=CC1=C(/C=C\C)C(=O)/C(=C/C=C\C)C(=C)C1=O.CC.CC
InChIInChI=1S/C16H16O2.2C2H6/c1-5-8-10-13-11(4)15(17)12(7-3)14(9-6-2)16(13)18;2*1-2/h5-10H,3-4H2,1-2H3;2*1-2H3/b8-5-,9-6-,13-10+;;
InChIKeyGNORODHJNSDJPJ-VKAWBIOCSA-N
MW300.44 g/mol
LogP5.31
Rot. Bonds3

About (5E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-methylidene-3-[(Z)-prop-1-enyl]cyclohex-2-ene-1,4-dione;ethane

(5E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-methylidene-3-[(Z)-prop-1-enyl]cyclohex-2-ene-1,4-dione;ethane (PubChem CID 144875528) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (5E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-methylidene-3-[(Z)-prop-1-enyl]cyclohex-2-ene-1,4-dione;ethane.

Molecular Properties

Compound Name(5E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-methylidene-3-[(Z)-prop-1-enyl]cyclohex-2-ene-1,4-dione;ethane
PubChem CID144875528
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(5E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-methylidene-3-[(Z)-prop-1-enyl]cyclohex-2-ene-1,4-dione;ethane
SMILESC=CC1=C(/C=C\C)C(=O)/C(=C/C=C\C)C(=C)C1=O.CC.CC
InChIInChI=1S/C16H16O2.2C2H6/c1-5-8-10-13-11(4)15(17)12(7-3)14(9-6-2)16(13)18;2*1-2/h5-10H,3-4H2,1-2H3;2*1-2H3/b8-5-,9-6-,13-10+;;
InChIKeyGNORODHJNSDJPJ-VKAWBIOCSA-N
XLogP5.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-methylidene-3-[(Z)-prop-1-enyl]cyclohex-2-ene-1,4-dione;ethane?
The IUPAC name of (5E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-methylidene-3-[(Z)-prop-1-enyl]cyclohex-2-ene-1,4-dione;ethane (CID 144875528) is (5E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-methylidene-3-[(Z)-prop-1-enyl]cyclohex-2-ene-1,4-dione;ethane.
What is the SMILES notation for (5E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-methylidene-3-[(Z)-prop-1-enyl]cyclohex-2-ene-1,4-dione;ethane?
The canonical SMILES for (5E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-methylidene-3-[(Z)-prop-1-enyl]cyclohex-2-ene-1,4-dione;ethane is C=CC1=C(/C=C\C)C(=O)/C(=C/C=C\C)C(=C)C1=O.CC.CC.
What is the InChIKey of (5E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-methylidene-3-[(Z)-prop-1-enyl]cyclohex-2-ene-1,4-dione;ethane?
The InChIKey is GNORODHJNSDJPJ-VKAWBIOCSA-N. The full InChI is InChI=1S/C16H16O2.2C2H6/c1-5-8-10-13-11(4)15(17)12(7-3)14(9-6-2)16(13)18;2*1-2/h5-10H,3-4H2,1-2H3;2*1-2H3/b8-5-,9-6-,13-10+;;.
What are the key properties of (5E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-methylidene-3-[(Z)-prop-1-enyl]cyclohex-2-ene-1,4-dione;ethane?
(5E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-methylidene-3-[(Z)-prop-1-enyl]cyclohex-2-ene-1,4-dione;ethane has a molecular weight of 300.44 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-methylidene-3-[(Z)-prop-1-enyl]cyclohex-2-ene-1,4-dione;ethane is sourced from PubChem (CID 144875528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).