(4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one

C31H54N2O — CID 88691631

IUPAC(4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(=O)N1CCN(CCC(C)C)CC1
InChIInChI=1S/C31H54N2O/c1-26(2)12-8-13-28(5)14-9-15-29(6)16-10-17-30(7)18-11-19-31(34)33-24-22-32(23-25-33)21-20-27(3)4/h12,14,16,18,27H,8-11,13,15,17,19-25H2,1-7H3/b28-14+,29-16+,30-18+
InChIKeyOJZMWYHYBJXQRL-VOOCPKKYSA-N
MW470.79 g/mol
LogP8.10
Rot. Bonds15

About (4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one

(4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one (PubChem CID 88691631) has the molecular formula C31H54N2O and a molecular weight of 470.79 g/mol. Its IUPAC name is (4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one.

Molecular Properties

Compound Name(4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one
PubChem CID88691631
Molecular FormulaC31H54N2O
Molecular Weight470.79 g/mol
Exact Mass470.42
IUPAC Name(4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(=O)N1CCN(CCC(C)C)CC1
InChIInChI=1S/C31H54N2O/c1-26(2)12-8-13-28(5)14-9-15-29(6)16-10-17-30(7)18-11-19-31(34)33-24-22-32(23-25-33)21-20-27(3)4/h12,14,16,18,27H,8-11,13,15,17,19-25H2,1-7H3/b28-14+,29-16+,30-18+
InChIKeyOJZMWYHYBJXQRL-VOOCPKKYSA-N
XLogP8.10
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.79
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one with MolForge

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Launch Full Analysis

Related Compounds

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(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
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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
1-[(1-Cyclohex-2-en-1-yl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-4-(3-methylbutanoyl)piperazine
CID 50978405
N-(3,7,11-Trimethyl-2,6,10-dodecatrienyl)-6-hexanelactam
CID 11120228
3,7,11,15-Tetramethyl-1-(2-oxopyperidino)-hexadeca-2,6,10,14-tetraene
CID 134720140
5,9,13,17-Tetramethyl-1-(4-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one
CID 185014
(2E,6E)-3,7,11-trimethyl-1-(4-methylpiperazin-1-yl)dodeca-2,6,10-trien-1-one
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Frequently Asked Questions

What is the IUPAC name of (4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one?
The IUPAC name of (4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one (CID 88691631) is (4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one.
What is the SMILES notation for (4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one?
The canonical SMILES for (4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(=O)N1CCN(CCC(C)C)CC1.
What is the InChIKey of (4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one?
The InChIKey is OJZMWYHYBJXQRL-VOOCPKKYSA-N. The full InChI is InChI=1S/C31H54N2O/c1-26(2)12-8-13-28(5)14-9-15-29(6)16-10-17-30(7)18-11-19-31(34)33-24-22-32(23-25-33)21-20-27(3)4/h12,14,16,18,27H,8-11,13,15,17,19-25H2,1-7H3/b28-14+,29-16+,30-18+.
What are the key properties of (4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one?
(4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one has a molecular weight of 470.79 g/mol, XLogP of 8.10, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one is sourced from PubChem (CID 88691631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).