(4E,8E,12E)-5,9,13,17-tetramethyl-1-(4-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one

C27H46N2O — CID 6442976

IUPAC(4E,8E,12E)-5,9,13,17-tetramethyl-1-(4-methylpiperazin-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(C)CC1
InChIInChI=1S/C27H46N2O/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)17-10-18-27(30)29-21-19-28(6)20-22-29/h11,13,15,17H,7-10,12,14,16,18-22H2,1-6H3/b24-13+,25-15+,26-17+
InChIKeyIZGJNBMWAGLWPA-PHDONUKXSA-N
MW414.68 g/mol
LogP6.69
Rot. Bonds12

About (4E,8E,12E)-5,9,13,17-tetramethyl-1-(4-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one

(4E,8E,12E)-5,9,13,17-tetramethyl-1-(4-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one (PubChem CID 6442976) has the molecular formula C27H46N2O and a molecular weight of 414.68 g/mol. Its IUPAC name is (4E,8E,12E)-5,9,13,17-tetramethyl-1-(4-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one.

Molecular Properties

Compound Name(4E,8E,12E)-5,9,13,17-tetramethyl-1-(4-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one
PubChem CID6442976
Molecular FormulaC27H46N2O
Molecular Weight414.68 g/mol
Exact Mass414.36
IUPAC Name(4E,8E,12E)-5,9,13,17-tetramethyl-1-(4-methylpiperazin-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(C)CC1
InChIInChI=1S/C27H46N2O/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)17-10-18-27(30)29-21-19-28(6)20-22-29/h11,13,15,17H,7-10,12,14,16,18-22H2,1-6H3/b24-13+,25-15+,26-17+
InChIKeyIZGJNBMWAGLWPA-PHDONUKXSA-N
XLogP6.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 56.69
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-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E,8E,12E)-5,9,13,17-tetramethyl-1-(4-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one?
The IUPAC name of (4E,8E,12E)-5,9,13,17-tetramethyl-1-(4-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one (CID 6442976) is (4E,8E,12E)-5,9,13,17-tetramethyl-1-(4-methylpiperazin-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-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one?
The canonical SMILES for (4E,8E,12E)-5,9,13,17-tetramethyl-1-(4-methylpiperazin-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(C)CC1.
What is the InChIKey of (4E,8E,12E)-5,9,13,17-tetramethyl-1-(4-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one?
The InChIKey is IZGJNBMWAGLWPA-PHDONUKXSA-N. The full InChI is InChI=1S/C27H46N2O/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)17-10-18-27(30)29-21-19-28(6)20-22-29/h11,13,15,17H,7-10,12,14,16,18-22H2,1-6H3/b24-13+,25-15+,26-17+.
What are the key properties of (4E,8E,12E)-5,9,13,17-tetramethyl-1-(4-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one?
(4E,8E,12E)-5,9,13,17-tetramethyl-1-(4-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one has a molecular weight of 414.68 g/mol, XLogP of 6.69, 12 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-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one is sourced from PubChem (CID 6442976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).