(4E,8E,12E)-1-(4-ethylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one

C28H48N2O — CID 24842180

IUPAC(4E,8E,12E)-1-(4-ethylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one
SMILESCCN1CCN(C(=O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1
InChIInChI=1S/C28H48N2O/c1-7-29-20-22-30(23-21-29)28(31)19-11-18-27(6)17-10-16-26(5)15-9-14-25(4)13-8-12-24(2)3/h12,14,16,18H,7-11,13,15,17,19-23H2,1-6H3/b25-14+,26-16+,27-18+
InChIKeyOFVNNPNXIWJQNX-CQYMONOFSA-N
MW428.71 g/mol
LogP7.08
Rot. Bonds13

About (4E,8E,12E)-1-(4-ethylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one

(4E,8E,12E)-1-(4-ethylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one (PubChem CID 24842180) has the molecular formula C28H48N2O and a molecular weight of 428.71 g/mol. Its IUPAC name is (4E,8E,12E)-1-(4-ethylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one.

Molecular Properties

Compound Name(4E,8E,12E)-1-(4-ethylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one
PubChem CID24842180
Molecular FormulaC28H48N2O
Molecular Weight428.71 g/mol
Exact Mass428.38
IUPAC Name(4E,8E,12E)-1-(4-ethylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one
SMILESCCN1CCN(C(=O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1
InChIInChI=1S/C28H48N2O/c1-7-29-20-22-30(23-21-29)28(31)19-11-18-27(6)17-10-16-26(5)15-9-14-25(4)13-8-12-24(2)3/h12,14,16,18H,7-11,13,15,17,19-23H2,1-6H3/b25-14+,26-16+,27-18+
InChIKeyOFVNNPNXIWJQNX-CQYMONOFSA-N
XLogP7.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.71
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4E,8E,12E)-1-(4-ethylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one with MolForge

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Launch Full Analysis

Related Compounds

N'-Methylpiperazinyl geranylgeranyl acetamide
CID 6442976
(4Z,7Z,10Z,13Z,16Z,19Z)-1-(4-methylpiperazin-1-yl)docosa-4,7,10,13,16,19-hexaen-1-one
CID 70920845
1-(3,7,11-Trimethyldodeca-2,6,10-trien-1-yl)piperidin-2-one
CID 53440419
1-(3,7,11,15-Tetramethylhexadeca-2,6,10,14-tetraenyl)piperidin-2-one
CID 69590412
(5Z,8Z,11Z,14Z,17Z)-1-(4-methylpiperazin-1-yl)icosa-5,8,11,14,17-pentaen-1-one
CID 138969258
N'-Geranylpiperazinyl farnesyl acetamide
CID 6442975
N-(3,7,11-Trimethyl-2,6,10-dodecatrienyl)-6-hexanelactam
CID 11120228
1,4-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine-2,5-dione
CID 101193636
3,7,11,15-Tetramethyl-1-(2-oxopyperidino)-hexadeca-2,6,10,14-tetraene
CID 134720140
1-Methyl-4-(11-methoxycarbonyl-5,9-dimethyl-1-oxoundeca-4,8-dienyl)-piperadine
CID 134751815
methyl (4Z,8E)-4,8-dimethyl-12-oxo-12-[4-(trideuteriomethyl)piperazin-1-yl]dodeca-4,8-dienoate
CID 145740453
5,9,13,17-Tetramethyl-1-(4-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one
CID 185014

Frequently Asked Questions

What is the IUPAC name of (4E,8E,12E)-1-(4-ethylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one?
The IUPAC name of (4E,8E,12E)-1-(4-ethylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one (CID 24842180) is (4E,8E,12E)-1-(4-ethylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one.
What is the SMILES notation for (4E,8E,12E)-1-(4-ethylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one?
The canonical SMILES for (4E,8E,12E)-1-(4-ethylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one is CCN1CCN(C(=O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1.
What is the InChIKey of (4E,8E,12E)-1-(4-ethylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one?
The InChIKey is OFVNNPNXIWJQNX-CQYMONOFSA-N. The full InChI is InChI=1S/C28H48N2O/c1-7-29-20-22-30(23-21-29)28(31)19-11-18-27(6)17-10-16-26(5)15-9-14-25(4)13-8-12-24(2)3/h12,14,16,18H,7-11,13,15,17,19-23H2,1-6H3/b25-14+,26-16+,27-18+.
What are the key properties of (4E,8E,12E)-1-(4-ethylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one?
(4E,8E,12E)-1-(4-ethylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one has a molecular weight of 428.71 g/mol, XLogP of 7.08, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E,12E)-1-(4-ethylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one is sourced from PubChem (CID 24842180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).