[(6Z,13Z,16Z)-12-[(4Z,8E)-deca-4,8-dienyl]docosa-6,13,16-trien-11-yl] N-[2-(dimethylamino)ethyl]carbamate

C37H66N2O2 — CID 166796300

About [(6Z,13Z,16Z)-12-[(4Z,8E)-deca-4,8-dienyl]docosa-6,13,16-trien-11-yl] N-[2-(dimethylamino)ethyl]carbamate

[(6Z,13Z,16Z)-12-[(4Z,8E)-deca-4,8-dienyl]docosa-6,13,16-trien-11-yl] N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 166796300) has the molecular formula C37H66N2O2 and a molecular weight of 570.95 g/mol. Its IUPAC name is [(6Z,13Z,16Z)-12-[(4Z,8E)-deca-4,8-dienyl]docosa-6,13,16-trien-11-yl] N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [(6Z,13Z,16Z)-12-[(4Z,8E)-deca-4,8-dienyl]docosa-6,13,16-trien-11-yl] N-[2-(dimethylamino)ethyl]carbamate
• PubChem CID: 166796300
• Molecular Formula: C37H66N2O2
• Molecular Weight: 570.95 g/mol
• Exact Mass: 570.51
• IUPAC Name: [(6Z,13Z,16Z)-12-[(4Z,8E)-deca-4,8-dienyl]docosa-6,13,16-trien-11-yl] N-[2-(dimethylamino)ethyl]carbamate
• SMILES: C/C=C/CC/C=C\CCCC(/C=C\C/C=C\CCCCC)C(CCC/C=C\CCCCC)OC(=O)NCCN(C)C
• InChI: InChI=1S/C37H66N2O2/c1-6-9-12-15-18-21-24-27-30-35(31-28-25-22-19-16-13-10-7-2)36(41-37(40)38-33-34-39(4)5)32-29-26-23-20-17-14-11-8-3/h6,9,18-23,28,31,35-36H,7-8,10-17,24-27,29-30,32-34H2,1-5H3,(H,38,40)/b9-6+,21-18-,22-19-,23-20-,31-28-
• InChIKey: BTYVDCBBKDPMLA-KFAIUNKESA-N
• XLogP: 10.73
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 27
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.95
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6Z,13Z,16Z)-12-[(4Z,8E)-deca-4,8-dienyl]docosa-6,13,16-trien-11-yl] N-[2-(dimethylamino)ethyl]carbamate?

The IUPAC name of [(6Z,13Z,16Z)-12-[(4Z,8E)-deca-4,8-dienyl]docosa-6,13,16-trien-11-yl] N-[2-(dimethylamino)ethyl]carbamate (CID 166796300) is [(6Z,13Z,16Z)-12-[(4Z,8E)-deca-4,8-dienyl]docosa-6,13,16-trien-11-yl] N-[2-(dimethylamino)ethyl]carbamate.

What is the SMILES notation for [(6Z,13Z,16Z)-12-[(4Z,8E)-deca-4,8-dienyl]docosa-6,13,16-trien-11-yl] N-[2-(dimethylamino)ethyl]carbamate?

The canonical SMILES for [(6Z,13Z,16Z)-12-[(4Z,8E)-deca-4,8-dienyl]docosa-6,13,16-trien-11-yl] N-[2-(dimethylamino)ethyl]carbamate is C/C=C/CC/C=C\CCCC(/C=C\C/C=C\CCCCC)C(CCC/C=C\CCCCC)OC(=O)NCCN(C)C.

What is the InChIKey of [(6Z,13Z,16Z)-12-[(4Z,8E)-deca-4,8-dienyl]docosa-6,13,16-trien-11-yl] N-[2-(dimethylamino)ethyl]carbamate?

The InChIKey is BTYVDCBBKDPMLA-KFAIUNKESA-N. The full InChI is InChI=1S/C37H66N2O2/c1-6-9-12-15-18-21-24-27-30-35(31-28-25-22-19-16-13-10-7-2)36(41-37(40)38-33-34-39(4)5)32-29-26-23-20-17-14-11-8-3/h6,9,18-23,28,31,35-36H,7-8,10-17,24-27,29-30,32-34H2,1-5H3,(H,38,40)/b9-6+,21-18-,22-19-,23-20-,31-28-.

What are the key properties of [(6Z,13Z,16Z)-12-[(4Z,8E)-deca-4,8-dienyl]docosa-6,13,16-trien-11-yl] N-[2-(dimethylamino)ethyl]carbamate?

[(6Z,13Z,16Z)-12-[(4Z,8E)-deca-4,8-dienyl]docosa-6,13,16-trien-11-yl] N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 570.95 g/mol, XLogP of 10.73, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z,13Z,16Z)-12-[(4Z,8E)-deca-4,8-dienyl]docosa-6,13,16-trien-11-yl] N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 166796300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).