1-(7-bromoheptoxy)-4-[4-ethyl-3-methyl-6-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]hexyl]benzene

C38H61BrO3 — CID 177328471

About 1-(7-bromoheptoxy)-4-[4-ethyl-3-methyl-6-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]hexyl]benzene

1-(7-bromoheptoxy)-4-[4-ethyl-3-methyl-6-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]hexyl]benzene (PubChem CID 177328471) has the molecular formula C38H61BrO3 and a molecular weight of 645.81 g/mol. Its IUPAC name is 1-(7-bromoheptoxy)-4-[4-ethyl-3-methyl-6-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]hexyl]benzene.

Molecular Properties

• Compound Name: 1-(7-bromoheptoxy)-4-[4-ethyl-3-methyl-6-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]hexyl]benzene
• PubChem CID: 177328471
• Molecular Formula: C38H61BrO3
• Molecular Weight: 645.81 g/mol
• Exact Mass: 644.38
• IUPAC Name: 1-(7-bromoheptoxy)-4-[4-ethyl-3-methyl-6-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]hexyl]benzene
• SMILES: CCC(CCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1)C(C)CCc1ccc(OCCCCCCCBr)cc1
• InChI: InChI=1S/C38H61BrO3/c1-8-33(31(2)14-15-32-16-20-35(21-17-32)41-26-13-11-9-10-12-25-39)24-27-40-28-29-42-36-22-18-34(19-23-36)38(6,7)30-37(3,4)5/h16-23,31,33H,8-15,24-30H2,1-7H3
• InChIKey: KREXUELHLKYAFI-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.81
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromoheptoxy)-4-[4-ethyl-3-methyl-6-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]hexyl]benzene?

The IUPAC name of 1-(7-bromoheptoxy)-4-[4-ethyl-3-methyl-6-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]hexyl]benzene (CID 177328471) is 1-(7-bromoheptoxy)-4-[4-ethyl-3-methyl-6-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]hexyl]benzene.

What is the SMILES notation for 1-(7-bromoheptoxy)-4-[4-ethyl-3-methyl-6-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]hexyl]benzene?

The canonical SMILES for 1-(7-bromoheptoxy)-4-[4-ethyl-3-methyl-6-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]hexyl]benzene is CCC(CCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1)C(C)CCc1ccc(OCCCCCCCBr)cc1.

What is the InChIKey of 1-(7-bromoheptoxy)-4-[4-ethyl-3-methyl-6-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]hexyl]benzene?

The InChIKey is KREXUELHLKYAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61BrO3/c1-8-33(31(2)14-15-32-16-20-35(21-17-32)41-26-13-11-9-10-12-25-39)24-27-40-28-29-42-36-22-18-34(19-23-36)38(6,7)30-37(3,4)5/h16-23,31,33H,8-15,24-30H2,1-7H3.

What are the key properties of 1-(7-bromoheptoxy)-4-[4-ethyl-3-methyl-6-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]hexyl]benzene?

1-(7-bromoheptoxy)-4-[4-ethyl-3-methyl-6-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]hexyl]benzene has a molecular weight of 645.81 g/mol, XLogP of 11.21, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-bromoheptoxy)-4-[4-ethyl-3-methyl-6-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]hexyl]benzene is sourced from PubChem (CID 177328471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).