2-[2-[2-ethyl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane

C30H38O6 — CID 87440868

About 2-[2-[2-ethyl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane

2-[2-[2-ethyl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane (PubChem CID 87440868) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is 2-[2-[2-ethyl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[2-[2-ethyl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane
• PubChem CID: 87440868
• Molecular Formula: C30H38O6
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.27
• IUPAC Name: 2-[2-[2-ethyl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane
• SMILES: CCc1cc(C2=CCC(c3ccc(OCCOCC4CO4)cc3)CC2)ccc1OCCOCC1CO1
• InChI: InChI=1S/C30H38O6/c1-2-22-17-26(9-12-30(22)34-16-14-32-19-29-21-36-29)25-5-3-23(4-6-25)24-7-10-27(11-8-24)33-15-13-31-18-28-20-35-28/h5,7-12,17,23,28-29H,2-4,6,13-16,18-21H2,1H3
• InChIKey: GTGGXOZOQGMSFA-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 61.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[2-ethyl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane?

The IUPAC name of 2-[2-[2-ethyl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane (CID 87440868) is 2-[2-[2-ethyl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane.

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

The canonical SMILES for 2-[2-[2-ethyl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane is CCc1cc(C2=CCC(c3ccc(OCCOCC4CO4)cc3)CC2)ccc1OCCOCC1CO1.

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

The InChIKey is GTGGXOZOQGMSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O6/c1-2-22-17-26(9-12-30(22)34-16-14-32-19-29-21-36-29)25-5-3-23(4-6-25)24-7-10-27(11-8-24)33-15-13-31-18-28-20-35-28/h5,7-12,17,23,28-29H,2-4,6,13-16,18-21H2,1H3.

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

2-[2-[2-ethyl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane has a molecular weight of 494.63 g/mol, XLogP of 5.19, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-ethyl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane is sourced from PubChem (CID 87440868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).