(4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one;ethane

C20H34N2O2 — CID 172566054

IUPAC(4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one;ethane
SMILESC=C/C(=C\C(=C/C)C(=O)CC)N1CCN(C(=O)CCC)CC1.CC
InChIInChI=1S/C18H28N2O2.C2H6/c1-5-9-18(22)20-12-10-19(11-13-20)16(7-3)14-15(6-2)17(21)8-4;1-2/h6-7,14H,3,5,8-13H2,1-2,4H3;1-2H3/b15-6+,16-14+;
InChIKeyOHEPIDNPXKWTNI-VTXYWQBKSA-N
MW334.50 g/mol
LogP3.95
Rot. Bonds7

About (4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one;ethane

(4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one;ethane (PubChem CID 172566054) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is (4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one;ethane.

Molecular Properties

Compound Name(4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one;ethane
PubChem CID172566054
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name(4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one;ethane
SMILESC=C/C(=C\C(=C/C)C(=O)CC)N1CCN(C(=O)CCC)CC1.CC
InChIInChI=1S/C18H28N2O2.C2H6/c1-5-9-18(22)20-12-10-19(11-13-20)16(7-3)14-15(6-2)17(21)8-4;1-2/h6-7,14H,3,5,8-13H2,1-2,4H3;1-2H3/b15-6+,16-14+;
InChIKeyOHEPIDNPXKWTNI-VTXYWQBKSA-N
XLogP3.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one;ethane?
The IUPAC name of (4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one;ethane (CID 172566054) is (4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one;ethane.
What is the SMILES notation for (4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one;ethane?
The canonical SMILES for (4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one;ethane is C=C/C(=C\C(=C/C)C(=O)CC)N1CCN(C(=O)CCC)CC1.CC.
What is the InChIKey of (4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one;ethane?
The InChIKey is OHEPIDNPXKWTNI-VTXYWQBKSA-N. The full InChI is InChI=1S/C18H28N2O2.C2H6/c1-5-9-18(22)20-12-10-19(11-13-20)16(7-3)14-15(6-2)17(21)8-4;1-2/h6-7,14H,3,5,8-13H2,1-2,4H3;1-2H3/b15-6+,16-14+;.
What are the key properties of (4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one;ethane?
(4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one;ethane has a molecular weight of 334.50 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one;ethane is sourced from PubChem (CID 172566054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).