2-[6-[2-methyl-4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]cyclohexen-1-yl]phenoxy]hexyl]oxirane

C35H48O4 — CID 87427418

About 2-[6-[2-methyl-4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]cyclohexen-1-yl]phenoxy]hexyl]oxirane

2-[6-[2-methyl-4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]cyclohexen-1-yl]phenoxy]hexyl]oxirane (PubChem CID 87427418) has the molecular formula C35H48O4 and a molecular weight of 532.77 g/mol. Its IUPAC name is 2-[6-[2-methyl-4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]cyclohexen-1-yl]phenoxy]hexyl]oxirane.

Molecular Properties

• Compound Name: 2-[6-[2-methyl-4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]cyclohexen-1-yl]phenoxy]hexyl]oxirane
• PubChem CID: 87427418
• Molecular Formula: C35H48O4
• Molecular Weight: 532.77 g/mol
• Exact Mass: 532.36
• IUPAC Name: 2-[6-[2-methyl-4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]cyclohexen-1-yl]phenoxy]hexyl]oxirane
• SMILES: Cc1cc(C2=CCC(c3ccc(OCCCCCCC4CO4)cc3)CC2)ccc1OCCCCCCC1CO1
• InChI: InChI=1S/C35H48O4/c1-27-24-31(18-21-35(27)37-23-9-5-3-7-11-34-26-39-34)30-14-12-28(13-15-30)29-16-19-32(20-17-29)36-22-8-4-2-6-10-33-25-38-33/h14,16-21,24,28,33-34H,2-13,15,22-23,25-26H2,1H3
• InChIKey: RKJSHSKHHISCSB-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 43.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.77
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-methyl-4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]cyclohexen-1-yl]phenoxy]hexyl]oxirane?

The IUPAC name of 2-[6-[2-methyl-4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]cyclohexen-1-yl]phenoxy]hexyl]oxirane (CID 87427418) is 2-[6-[2-methyl-4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]cyclohexen-1-yl]phenoxy]hexyl]oxirane.

What is the SMILES notation for 2-[6-[2-methyl-4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]cyclohexen-1-yl]phenoxy]hexyl]oxirane?

The canonical SMILES for 2-[6-[2-methyl-4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]cyclohexen-1-yl]phenoxy]hexyl]oxirane is Cc1cc(C2=CCC(c3ccc(OCCCCCCC4CO4)cc3)CC2)ccc1OCCCCCCC1CO1.

What is the InChIKey of 2-[6-[2-methyl-4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]cyclohexen-1-yl]phenoxy]hexyl]oxirane?

The InChIKey is RKJSHSKHHISCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48O4/c1-27-24-31(18-21-35(27)37-23-9-5-3-7-11-34-26-39-34)30-14-12-28(13-15-30)29-16-19-32(20-17-29)36-22-8-4-2-6-10-33-25-38-33/h14,16-21,24,28,33-34H,2-13,15,22-23,25-26H2,1H3.

What are the key properties of 2-[6-[2-methyl-4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]cyclohexen-1-yl]phenoxy]hexyl]oxirane?

2-[6-[2-methyl-4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]cyclohexen-1-yl]phenoxy]hexyl]oxirane has a molecular weight of 532.77 g/mol, XLogP of 8.80, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-methyl-4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]cyclohexen-1-yl]phenoxy]hexyl]oxirane is sourced from PubChem (CID 87427418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).