ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate

C29H49NO2 — CID 53467733

About ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate

ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate (PubChem CID 53467733) has the molecular formula C29H49NO2 and a molecular weight of 443.72 g/mol. Its IUPAC name is ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate
• PubChem CID: 53467733
• Molecular Formula: C29H49NO2
• Molecular Weight: 443.72 g/mol
• Exact Mass: 443.38
• IUPAC Name: ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate
• SMILES: CCOC(=O)NCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C29H49NO2/c1-8-32-29(31)30-23-22-28(7)21-13-19-26(5)16-10-9-15-25(4)18-12-20-27(6)17-11-14-24(2)3/h14-16,20-21H,8-13,17-19,22-23H2,1-7H3,(H,30,31)/b25-15+,26-16+,27-20+,28-21+
• InChIKey: JKDAHAGBTAJIFK-BANQPHDMSA-N
• XLogP: 8.99
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.72
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate?

The IUPAC name of ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate (CID 53467733) is ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate.

What is the SMILES notation for ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate?

The canonical SMILES for ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate is CCOC(=O)NCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.

What is the InChIKey of ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate?

The InChIKey is JKDAHAGBTAJIFK-BANQPHDMSA-N. The full InChI is InChI=1S/C29H49NO2/c1-8-32-29(31)30-23-22-28(7)21-13-19-26(5)16-10-9-15-25(4)18-12-20-27(6)17-11-14-24(2)3/h14-16,20-21H,8-13,17-19,22-23H2,1-7H3,(H,30,31)/b25-15+,26-16+,27-20+,28-21+.

What are the key properties of ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate?

ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate has a molecular weight of 443.72 g/mol, XLogP of 8.99, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate is sourced from PubChem (CID 53467733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).