[(4E,6E,8E,12E)-4,8,13,17,21-pentamethyldocosa-4,6,8,12,20-pentaenyl] 2-bromoacetate

C29H47BrO2 — CID 87409381

About [(4E,6E,8E,12E)-4,8,13,17,21-pentamethyldocosa-4,6,8,12,20-pentaenyl] 2-bromoacetate

[(4E,6E,8E,12E)-4,8,13,17,21-pentamethyldocosa-4,6,8,12,20-pentaenyl] 2-bromoacetate (PubChem CID 87409381) has the molecular formula C29H47BrO2 and a molecular weight of 507.60 g/mol. Its IUPAC name is [(4E,6E,8E,12E)-4,8,13,17,21-pentamethyldocosa-4,6,8,12,20-pentaenyl] 2-bromoacetate.

Molecular Properties

• Compound Name: [(4E,6E,8E,12E)-4,8,13,17,21-pentamethyldocosa-4,6,8,12,20-pentaenyl] 2-bromoacetate
• PubChem CID: 87409381
• Molecular Formula: C29H47BrO2
• Molecular Weight: 507.60 g/mol
• Exact Mass: 506.28
• IUPAC Name: [(4E,6E,8E,12E)-4,8,13,17,21-pentamethyldocosa-4,6,8,12,20-pentaenyl] 2-bromoacetate
• SMILES: CC(C)=CCCC(C)CCC/C(C)=C/CC/C=C(C)/C=C/C=C(\C)CCCOC(=O)CBr
• InChI: InChI=1S/C29H47BrO2/c1-24(2)13-9-16-27(5)19-10-17-25(3)14-7-8-15-26(4)18-11-20-28(6)21-12-22-32-29(31)23-30/h11,13-15,18,20,27H,7-10,12,16-17,19,21-23H2,1-6H3/b18-11+,25-14+,26-15+,28-20+
• InChIKey: NAUMAPKWAJNKON-YIRQTVAASA-N
• XLogP: 9.43
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E,6E,8E,12E)-4,8,13,17,21-pentamethyldocosa-4,6,8,12,20-pentaenyl] 2-bromoacetate?

The IUPAC name of [(4E,6E,8E,12E)-4,8,13,17,21-pentamethyldocosa-4,6,8,12,20-pentaenyl] 2-bromoacetate (CID 87409381) is [(4E,6E,8E,12E)-4,8,13,17,21-pentamethyldocosa-4,6,8,12,20-pentaenyl] 2-bromoacetate.

What is the SMILES notation for [(4E,6E,8E,12E)-4,8,13,17,21-pentamethyldocosa-4,6,8,12,20-pentaenyl] 2-bromoacetate?

The canonical SMILES for [(4E,6E,8E,12E)-4,8,13,17,21-pentamethyldocosa-4,6,8,12,20-pentaenyl] 2-bromoacetate is CC(C)=CCCC(C)CCC/C(C)=C/CC/C=C(C)/C=C/C=C(\C)CCCOC(=O)CBr.

What is the InChIKey of [(4E,6E,8E,12E)-4,8,13,17,21-pentamethyldocosa-4,6,8,12,20-pentaenyl] 2-bromoacetate?

The InChIKey is NAUMAPKWAJNKON-YIRQTVAASA-N. The full InChI is InChI=1S/C29H47BrO2/c1-24(2)13-9-16-27(5)19-10-17-25(3)14-7-8-15-26(4)18-11-20-28(6)21-12-22-32-29(31)23-30/h11,13-15,18,20,27H,7-10,12,16-17,19,21-23H2,1-6H3/b18-11+,25-14+,26-15+,28-20+.

What are the key properties of [(4E,6E,8E,12E)-4,8,13,17,21-pentamethyldocosa-4,6,8,12,20-pentaenyl] 2-bromoacetate?

[(4E,6E,8E,12E)-4,8,13,17,21-pentamethyldocosa-4,6,8,12,20-pentaenyl] 2-bromoacetate has a molecular weight of 507.60 g/mol, XLogP of 9.43, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6E,8E,12E)-4,8,13,17,21-pentamethyldocosa-4,6,8,12,20-pentaenyl] 2-bromoacetate is sourced from PubChem (CID 87409381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).