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

C30H38O4 — CID 87427696

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

2-[[2-hexyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane (PubChem CID 87427696) has the molecular formula C30H38O4 and a molecular weight of 462.63 g/mol. Its IUPAC name is 2-[[2-hexyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane.

Molecular Properties

• Compound Name: 2-[[2-hexyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane
• PubChem CID: 87427696
• Molecular Formula: C30H38O4
• Molecular Weight: 462.63 g/mol
• Exact Mass: 462.28
• IUPAC Name: 2-[[2-hexyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane
• SMILES: CCCCCCc1cc(C2=CCC(c3ccc(OCC4CO4)cc3)CC2)ccc1OCC1CO1
• InChI: InChI=1S/C30H38O4/c1-2-3-4-5-6-26-17-25(13-16-30(26)34-21-29-20-33-29)24-9-7-22(8-10-24)23-11-14-27(15-12-23)31-18-28-19-32-28/h9,11-17,22,28-29H,2-8,10,18-21H2,1H3
• InChIKey: HZCHIYWCDUFQCI-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 43.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.63
LogP ≤ 5	6.72
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-[[2-hexyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane?

The IUPAC name of 2-[[2-hexyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane (CID 87427696) is 2-[[2-hexyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane.

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

The canonical SMILES for 2-[[2-hexyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane is CCCCCCc1cc(C2=CCC(c3ccc(OCC4CO4)cc3)CC2)ccc1OCC1CO1.

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

The InChIKey is HZCHIYWCDUFQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O4/c1-2-3-4-5-6-26-17-25(13-16-30(26)34-21-29-20-33-29)24-9-7-22(8-10-24)23-11-14-27(15-12-23)31-18-28-19-32-28/h9,11-17,22,28-29H,2-8,10,18-21H2,1H3.

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

2-[[2-hexyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane has a molecular weight of 462.63 g/mol, XLogP of 6.72, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-hexyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane is sourced from PubChem (CID 87427696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).