2-[2-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]ethyl]oxirane

C42H66O4 — CID 87443257

About 2-[2-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]ethyl]oxirane

2-[2-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]ethyl]oxirane (PubChem CID 87443257) has the molecular formula C42H66O4 and a molecular weight of 634.99 g/mol. Its IUPAC name is 2-[2-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]ethyl]oxirane.

Molecular Properties

• Compound Name: 2-[2-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]ethyl]oxirane
• PubChem CID: 87443257
• Molecular Formula: C42H66O4
• Molecular Weight: 634.99 g/mol
• Exact Mass: 634.50
• IUPAC Name: 2-[2-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]ethyl]oxirane
• SMILES: CCC(C)(C)c1cc(CCc2cc(C(C)(C)CC)c(OCCC3CO3)c(C(C)(C)CC)c2)cc(C(C)(C)CC)c1OCCC1CO1
• InChI: InChI=1S/C42H66O4/c1-13-39(5,6)33-23-29(24-34(40(7,8)14-2)37(33)43-21-19-31-27-45-31)17-18-30-25-35(41(9,10)15-3)38(44-22-20-32-28-46-32)36(26-30)42(11,12)16-4/h23-26,31-32H,13-22,27-28H2,1-12H3
• InChIKey: IUGUOKJDTYXQQO-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 43.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.99
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]ethyl]oxirane?

The IUPAC name of 2-[2-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]ethyl]oxirane (CID 87443257) is 2-[2-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]ethyl]oxirane.

What is the SMILES notation for 2-[2-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]ethyl]oxirane?

The canonical SMILES for 2-[2-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]ethyl]oxirane is CCC(C)(C)c1cc(CCc2cc(C(C)(C)CC)c(OCCC3CO3)c(C(C)(C)CC)c2)cc(C(C)(C)CC)c1OCCC1CO1.

What is the InChIKey of 2-[2-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]ethyl]oxirane?

The InChIKey is IUGUOKJDTYXQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66O4/c1-13-39(5,6)33-23-29(24-34(40(7,8)14-2)37(33)43-21-19-31-27-45-31)17-18-30-25-35(41(9,10)15-3)38(44-22-20-32-28-46-32)36(26-30)42(11,12)16-4/h23-26,31-32H,13-22,27-28H2,1-12H3.

What are the key properties of 2-[2-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]ethyl]oxirane?

2-[2-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]ethyl]oxirane has a molecular weight of 634.99 g/mol, XLogP of 10.56, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]ethyl]oxirane is sourced from PubChem (CID 87443257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).