2-[3-[2-methyl-4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane

C29H36O4 — CID 87427287

About 2-[3-[2-methyl-4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane

2-[3-[2-methyl-4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane (PubChem CID 87427287) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is 2-[3-[2-methyl-4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane.

Molecular Properties

• Compound Name: 2-[3-[2-methyl-4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane
• PubChem CID: 87427287
• Molecular Formula: C29H36O4
• Molecular Weight: 448.60 g/mol
• Exact Mass: 448.26
• IUPAC Name: 2-[3-[2-methyl-4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane
• SMILES: Cc1cc(C2=CCC(c3ccc(OCCCC4CO4)cc3)CC2)ccc1OCCCC1CO1
• InChI: InChI=1S/C29H36O4/c1-21-18-25(12-15-29(21)31-17-3-5-28-20-33-28)24-8-6-22(7-9-24)23-10-13-26(14-11-23)30-16-2-4-27-19-32-27/h8,10-15,18,22,27-28H,2-7,9,16-17,19-20H2,1H3
• InChIKey: FWOACFHJZLRZQA-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 43.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.60
LogP ≤ 5	6.46
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-[3-[2-methyl-4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane?

The IUPAC name of 2-[3-[2-methyl-4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane (CID 87427287) is 2-[3-[2-methyl-4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane.

What is the SMILES notation for 2-[3-[2-methyl-4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane?

The canonical SMILES for 2-[3-[2-methyl-4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane is Cc1cc(C2=CCC(c3ccc(OCCCC4CO4)cc3)CC2)ccc1OCCCC1CO1.

What is the InChIKey of 2-[3-[2-methyl-4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane?

The InChIKey is FWOACFHJZLRZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O4/c1-21-18-25(12-15-29(21)31-17-3-5-28-20-33-28)24-8-6-22(7-9-24)23-10-13-26(14-11-23)30-16-2-4-27-19-32-27/h8,10-15,18,22,27-28H,2-7,9,16-17,19-20H2,1H3.

What are the key properties of 2-[3-[2-methyl-4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane?

2-[3-[2-methyl-4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane has a molecular weight of 448.60 g/mol, XLogP of 6.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-methyl-4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane is sourced from PubChem (CID 87427287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).