(4E,8E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]piperazin-1-yl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one

C31H52N2O — CID 6442975

IUPAC(4E,8E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]piperazin-1-yl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)N1CCN(C/C=C(\C)CCC=C(C)C)CC1
InChIInChI=1S/C31H52N2O/c1-26(2)12-8-14-28(5)16-10-17-29(6)18-11-19-31(34)33-24-22-32(23-25-33)21-20-30(7)15-9-13-27(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21-25H2,1-7H3/b28-16+,29-18+,30-20+
InChIKeyIAHOHHOPYJKIRG-CUSYSKHUSA-N
MW468.77 g/mol
LogP8.02
Rot. Bonds14

About (4E,8E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]piperazin-1-yl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one

(4E,8E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]piperazin-1-yl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one (PubChem CID 6442975) has the molecular formula C31H52N2O and a molecular weight of 468.77 g/mol. Its IUPAC name is (4E,8E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]piperazin-1-yl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one.

Molecular Properties

Compound Name(4E,8E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]piperazin-1-yl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one
PubChem CID6442975
Molecular FormulaC31H52N2O
Molecular Weight468.77 g/mol
Exact Mass468.41
IUPAC Name(4E,8E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]piperazin-1-yl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)N1CCN(C/C=C(\C)CCC=C(C)C)CC1
InChIInChI=1S/C31H52N2O/c1-26(2)12-8-14-28(5)16-10-17-29(6)18-11-19-31(34)33-24-22-32(23-25-33)21-20-30(7)15-9-13-27(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21-25H2,1-7H3/b28-16+,29-18+,30-20+
InChIKeyIAHOHHOPYJKIRG-CUSYSKHUSA-N
XLogP8.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4E,8E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]piperazin-1-yl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,8E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]piperazin-1-yl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one?
The IUPAC name of (4E,8E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]piperazin-1-yl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one (CID 6442975) is (4E,8E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]piperazin-1-yl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one.
What is the SMILES notation for (4E,8E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]piperazin-1-yl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one?
The canonical SMILES for (4E,8E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]piperazin-1-yl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)N1CCN(C/C=C(\C)CCC=C(C)C)CC1.
What is the InChIKey of (4E,8E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]piperazin-1-yl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one?
The InChIKey is IAHOHHOPYJKIRG-CUSYSKHUSA-N. The full InChI is InChI=1S/C31H52N2O/c1-26(2)12-8-14-28(5)16-10-17-29(6)18-11-19-31(34)33-24-22-32(23-25-33)21-20-30(7)15-9-13-27(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21-25H2,1-7H3/b28-16+,29-18+,30-20+.
What are the key properties of (4E,8E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]piperazin-1-yl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one?
(4E,8E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]piperazin-1-yl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one has a molecular weight of 468.77 g/mol, XLogP of 8.02, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]piperazin-1-yl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one is sourced from PubChem (CID 6442975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).