5-(2,5-dimethylhexan-3-yl)-2-(1-ethoxypropoxy)-3-[2-[1-[3-(2,5,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethyl]phenol

C38H62O5 — CID 91495953

About 5-(2,5-dimethylhexan-3-yl)-2-(1-ethoxypropoxy)-3-[2-[1-[3-(2,5,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethyl]phenol

5-(2,5-dimethylhexan-3-yl)-2-(1-ethoxypropoxy)-3-[2-[1-[3-(2,5,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethyl]phenol (PubChem CID 91495953) has the molecular formula C38H62O5 and a molecular weight of 598.91 g/mol. Its IUPAC name is 5-(2,5-dimethylhexan-3-yl)-2-(1-ethoxypropoxy)-3-[2-[1-[3-(2,5,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethyl]phenol.

Molecular Properties

• Compound Name: 5-(2,5-dimethylhexan-3-yl)-2-(1-ethoxypropoxy)-3-[2-[1-[3-(2,5,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethyl]phenol
• PubChem CID: 91495953
• Molecular Formula: C38H62O5
• Molecular Weight: 598.91 g/mol
• Exact Mass: 598.46
• IUPAC Name: 5-(2,5-dimethylhexan-3-yl)-2-(1-ethoxypropoxy)-3-[2-[1-[3-(2,5,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethyl]phenol
• SMILES: CCOC(CC)Oc1c(O)cc(C(CC(C)C)C(C)C)cc1CCOC(C)Oc1cccc(C(CC(C)(C)C)C(C)C)c1
• InChI: InChI=1S/C38H62O5/c1-13-36(40-14-2)43-37-30(21-31(23-35(37)39)33(26(5)6)20-25(3)4)18-19-41-28(9)42-32-17-15-16-29(22-32)34(27(7)8)24-38(10,11)12/h15-17,21-23,25-28,33-34,36,39H,13-14,18-20,24H2,1-12H3
• InChIKey: QSOBWQNQJFRLEP-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.91
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylhexan-3-yl)-2-(1-ethoxypropoxy)-3-[2-[1-[3-(2,5,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethyl]phenol?

The IUPAC name of 5-(2,5-dimethylhexan-3-yl)-2-(1-ethoxypropoxy)-3-[2-[1-[3-(2,5,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethyl]phenol (CID 91495953) is 5-(2,5-dimethylhexan-3-yl)-2-(1-ethoxypropoxy)-3-[2-[1-[3-(2,5,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethyl]phenol.

What is the SMILES notation for 5-(2,5-dimethylhexan-3-yl)-2-(1-ethoxypropoxy)-3-[2-[1-[3-(2,5,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethyl]phenol?

The canonical SMILES for 5-(2,5-dimethylhexan-3-yl)-2-(1-ethoxypropoxy)-3-[2-[1-[3-(2,5,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethyl]phenol is CCOC(CC)Oc1c(O)cc(C(CC(C)C)C(C)C)cc1CCOC(C)Oc1cccc(C(CC(C)(C)C)C(C)C)c1.

What is the InChIKey of 5-(2,5-dimethylhexan-3-yl)-2-(1-ethoxypropoxy)-3-[2-[1-[3-(2,5,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethyl]phenol?

The InChIKey is QSOBWQNQJFRLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O5/c1-13-36(40-14-2)43-37-30(21-31(23-35(37)39)33(26(5)6)20-25(3)4)18-19-41-28(9)42-32-17-15-16-29(22-32)34(27(7)8)24-38(10,11)12/h15-17,21-23,25-28,33-34,36,39H,13-14,18-20,24H2,1-12H3.

What are the key properties of 5-(2,5-dimethylhexan-3-yl)-2-(1-ethoxypropoxy)-3-[2-[1-[3-(2,5,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethyl]phenol?

5-(2,5-dimethylhexan-3-yl)-2-(1-ethoxypropoxy)-3-[2-[1-[3-(2,5,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethyl]phenol has a molecular weight of 598.91 g/mol, XLogP of 10.49, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-dimethylhexan-3-yl)-2-(1-ethoxypropoxy)-3-[2-[1-[3-(2,5,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethyl]phenol is sourced from PubChem (CID 91495953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).