tert-butyl 4-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperazine-1-carboxylate

C31H48N2O3 — CID 67493434

IUPACtert-butyl 4-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperazine-1-carboxylate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H48N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(34)32-25-27-33(28-26-32)30(35)36-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6+,10-9+,13-12+,16-15+,19-18+,22-21+
InChIKeyHJABFSFFKNKZLT-BUHCESQUSA-N
MW496.74 g/mol
LogP7.54
Rot. Bonds14

About tert-butyl 4-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperazine-1-carboxylate

tert-butyl 4-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperazine-1-carboxylate (PubChem CID 67493434) has the molecular formula C31H48N2O3 and a molecular weight of 496.74 g/mol. Its IUPAC name is tert-butyl 4-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperazine-1-carboxylate
PubChem CID67493434
Molecular FormulaC31H48N2O3
Molecular Weight496.74 g/mol
Exact Mass496.37
IUPAC Nametert-butyl 4-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperazine-1-carboxylate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H48N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(34)32-25-27-33(28-26-32)30(35)36-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6+,10-9+,13-12+,16-15+,19-18+,22-21+
InChIKeyHJABFSFFKNKZLT-BUHCESQUSA-N
XLogP7.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperazine-1-carboxylate (CID 67493434) is tert-butyl 4-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperazine-1-carboxylate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperazine-1-carboxylate?
The InChIKey is HJABFSFFKNKZLT-BUHCESQUSA-N. The full InChI is InChI=1S/C31H48N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(34)32-25-27-33(28-26-32)30(35)36-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6+,10-9+,13-12+,16-15+,19-18+,22-21+.
What are the key properties of tert-butyl 4-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperazine-1-carboxylate?
tert-butyl 4-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperazine-1-carboxylate has a molecular weight of 496.74 g/mol, XLogP of 7.54, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67493434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).