2-[3-[1-(2-ethylhexoxy)-3-phenoxypropan-2-yl]oxy-3-methylbutoxy]-5-[(2-methylpropan-2-yl)oxy]hex-1-en-3-imine

C32H55NO5 — CID 166881129

About 2-[3-[1-(2-ethylhexoxy)-3-phenoxypropan-2-yl]oxy-3-methylbutoxy]-5-[(2-methylpropan-2-yl)oxy]hex-1-en-3-imine

2-[3-[1-(2-ethylhexoxy)-3-phenoxypropan-2-yl]oxy-3-methylbutoxy]-5-[(2-methylpropan-2-yl)oxy]hex-1-en-3-imine (PubChem CID 166881129) has the molecular formula C32H55NO5 and a molecular weight of 533.79 g/mol. Its IUPAC name is 2-[3-[1-(2-ethylhexoxy)-3-phenoxypropan-2-yl]oxy-3-methylbutoxy]-5-[(2-methylpropan-2-yl)oxy]hex-1-en-3-imine.

Molecular Properties

• Compound Name: 2-[3-[1-(2-ethylhexoxy)-3-phenoxypropan-2-yl]oxy-3-methylbutoxy]-5-[(2-methylpropan-2-yl)oxy]hex-1-en-3-imine
• PubChem CID: 166881129
• Molecular Formula: C32H55NO5
• Molecular Weight: 533.79 g/mol
• Exact Mass: 533.41
• IUPAC Name: 2-[3-[1-(2-ethylhexoxy)-3-phenoxypropan-2-yl]oxy-3-methylbutoxy]-5-[(2-methylpropan-2-yl)oxy]hex-1-en-3-imine
• SMILES: [H]/N=C(\CC(C)OC(C)(C)C)C(=C)OCCC(C)(C)OC(COCC(CC)CCCC)COc1ccccc1
• InChI: InChI=1S/C32H55NO5/c1-10-12-16-27(11-2)22-34-23-29(24-36-28-17-14-13-15-18-28)38-32(8,9)19-20-35-26(4)30(33)21-25(3)37-31(5,6)7/h13-15,17-18,25,27,29,33H,4,10-12,16,19-24H2,1-3,5-9H3/b33-30+
• InChIKey: DOZNFLBVIOEWJI-KKYHWDRJSA-N
• XLogP: 8.00
• TPSA: 70.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.79
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-ethylhexoxy)-3-phenoxypropan-2-yl]oxy-3-methylbutoxy]-5-[(2-methylpropan-2-yl)oxy]hex-1-en-3-imine?

The IUPAC name of 2-[3-[1-(2-ethylhexoxy)-3-phenoxypropan-2-yl]oxy-3-methylbutoxy]-5-[(2-methylpropan-2-yl)oxy]hex-1-en-3-imine (CID 166881129) is 2-[3-[1-(2-ethylhexoxy)-3-phenoxypropan-2-yl]oxy-3-methylbutoxy]-5-[(2-methylpropan-2-yl)oxy]hex-1-en-3-imine.

What is the SMILES notation for 2-[3-[1-(2-ethylhexoxy)-3-phenoxypropan-2-yl]oxy-3-methylbutoxy]-5-[(2-methylpropan-2-yl)oxy]hex-1-en-3-imine?

The canonical SMILES for 2-[3-[1-(2-ethylhexoxy)-3-phenoxypropan-2-yl]oxy-3-methylbutoxy]-5-[(2-methylpropan-2-yl)oxy]hex-1-en-3-imine is [H]/N=C(\CC(C)OC(C)(C)C)C(=C)OCCC(C)(C)OC(COCC(CC)CCCC)COc1ccccc1.

What is the InChIKey of 2-[3-[1-(2-ethylhexoxy)-3-phenoxypropan-2-yl]oxy-3-methylbutoxy]-5-[(2-methylpropan-2-yl)oxy]hex-1-en-3-imine?

The InChIKey is DOZNFLBVIOEWJI-KKYHWDRJSA-N. The full InChI is InChI=1S/C32H55NO5/c1-10-12-16-27(11-2)22-34-23-29(24-36-28-17-14-13-15-18-28)38-32(8,9)19-20-35-26(4)30(33)21-25(3)37-31(5,6)7/h13-15,17-18,25,27,29,33H,4,10-12,16,19-24H2,1-3,5-9H3/b33-30+.

What are the key properties of 2-[3-[1-(2-ethylhexoxy)-3-phenoxypropan-2-yl]oxy-3-methylbutoxy]-5-[(2-methylpropan-2-yl)oxy]hex-1-en-3-imine?

2-[3-[1-(2-ethylhexoxy)-3-phenoxypropan-2-yl]oxy-3-methylbutoxy]-5-[(2-methylpropan-2-yl)oxy]hex-1-en-3-imine has a molecular weight of 533.79 g/mol, XLogP of 8.00, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-(2-ethylhexoxy)-3-phenoxypropan-2-yl]oxy-3-methylbutoxy]-5-[(2-methylpropan-2-yl)oxy]hex-1-en-3-imine is sourced from PubChem (CID 166881129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).