1-[4-[(6E)-3,7,11-trimethyldodeca-6,10-dienyl]piperazin-1-yl]heptadecan-1-one

C36H68N2O — CID 59671955

IUPAC1-[4-[(6E)-3,7,11-trimethyldodeca-6,10-dienyl]piperazin-1-yl]heptadecan-1-one
SMILESCCCCCCCCCCCCCCCCC(=O)N1CCN(CCC(C)CC/C=C(\C)CCC=C(C)C)CC1
InChIInChI=1S/C36H68N2O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-36(39)38-31-29-37(30-32-38)28-27-35(5)25-21-24-34(4)23-20-22-33(2)3/h22,24,35H,6-21,23,25-32H2,1-5H3/b34-24+
InChIKeyJIFGCAQUOOGPDU-JGRMKTMXSA-N
MW544.95 g/mol
LogP10.50
Rot. Bonds24

About 1-[4-[(6E)-3,7,11-trimethyldodeca-6,10-dienyl]piperazin-1-yl]heptadecan-1-one

1-[4-[(6E)-3,7,11-trimethyldodeca-6,10-dienyl]piperazin-1-yl]heptadecan-1-one (PubChem CID 59671955) has the molecular formula C36H68N2O and a molecular weight of 544.95 g/mol. Its IUPAC name is 1-[4-[(6E)-3,7,11-trimethyldodeca-6,10-dienyl]piperazin-1-yl]heptadecan-1-one.

Molecular Properties

Compound Name1-[4-[(6E)-3,7,11-trimethyldodeca-6,10-dienyl]piperazin-1-yl]heptadecan-1-one
PubChem CID59671955
Molecular FormulaC36H68N2O
Molecular Weight544.95 g/mol
Exact Mass544.53
IUPAC Name1-[4-[(6E)-3,7,11-trimethyldodeca-6,10-dienyl]piperazin-1-yl]heptadecan-1-one
SMILESCCCCCCCCCCCCCCCCC(=O)N1CCN(CCC(C)CC/C=C(\C)CCC=C(C)C)CC1
InChIInChI=1S/C36H68N2O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-36(39)38-31-29-37(30-32-38)28-27-35(5)25-21-24-34(4)23-20-22-33(2)3/h22,24,35H,6-21,23,25-32H2,1-5H3/b34-24+
InChIKeyJIFGCAQUOOGPDU-JGRMKTMXSA-N
XLogP10.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.95
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6E)-3,7,11-trimethyldodeca-6,10-dienyl]piperazin-1-yl]heptadecan-1-one?
The IUPAC name of 1-[4-[(6E)-3,7,11-trimethyldodeca-6,10-dienyl]piperazin-1-yl]heptadecan-1-one (CID 59671955) is 1-[4-[(6E)-3,7,11-trimethyldodeca-6,10-dienyl]piperazin-1-yl]heptadecan-1-one.
What is the SMILES notation for 1-[4-[(6E)-3,7,11-trimethyldodeca-6,10-dienyl]piperazin-1-yl]heptadecan-1-one?
The canonical SMILES for 1-[4-[(6E)-3,7,11-trimethyldodeca-6,10-dienyl]piperazin-1-yl]heptadecan-1-one is CCCCCCCCCCCCCCCCC(=O)N1CCN(CCC(C)CC/C=C(\C)CCC=C(C)C)CC1.
What is the InChIKey of 1-[4-[(6E)-3,7,11-trimethyldodeca-6,10-dienyl]piperazin-1-yl]heptadecan-1-one?
The InChIKey is JIFGCAQUOOGPDU-JGRMKTMXSA-N. The full InChI is InChI=1S/C36H68N2O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-36(39)38-31-29-37(30-32-38)28-27-35(5)25-21-24-34(4)23-20-22-33(2)3/h22,24,35H,6-21,23,25-32H2,1-5H3/b34-24+.
What are the key properties of 1-[4-[(6E)-3,7,11-trimethyldodeca-6,10-dienyl]piperazin-1-yl]heptadecan-1-one?
1-[4-[(6E)-3,7,11-trimethyldodeca-6,10-dienyl]piperazin-1-yl]heptadecan-1-one has a molecular weight of 544.95 g/mol, XLogP of 10.50, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6E)-3,7,11-trimethyldodeca-6,10-dienyl]piperazin-1-yl]heptadecan-1-one is sourced from PubChem (CID 59671955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).