2-[[2-[8-[6-(2-ethylhexoxy)-6-methyl-5-oxoheptoxy]-7,7,8-trimethyl-6-oxononoxy]-2-methylpropanoyl]amino]ethyl 2-methylprop-2-enoate

C38H69NO8 — CID 138721212

About 2-[[2-[8-[6-(2-ethylhexoxy)-6-methyl-5-oxoheptoxy]-7,7,8-trimethyl-6-oxononoxy]-2-methylpropanoyl]amino]ethyl 2-methylprop-2-enoate

2-[[2-[8-[6-(2-ethylhexoxy)-6-methyl-5-oxoheptoxy]-7,7,8-trimethyl-6-oxononoxy]-2-methylpropanoyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 138721212) has the molecular formula C38H69NO8 and a molecular weight of 667.97 g/mol. Its IUPAC name is 2-[[2-[8-[6-(2-ethylhexoxy)-6-methyl-5-oxoheptoxy]-7,7,8-trimethyl-6-oxononoxy]-2-methylpropanoyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[2-[8-[6-(2-ethylhexoxy)-6-methyl-5-oxoheptoxy]-7,7,8-trimethyl-6-oxononoxy]-2-methylpropanoyl]amino]ethyl 2-methylprop-2-enoate
• PubChem CID: 138721212
• Molecular Formula: C38H69NO8
• Molecular Weight: 667.97 g/mol
• Exact Mass: 667.50
• IUPAC Name: 2-[[2-[8-[6-(2-ethylhexoxy)-6-methyl-5-oxoheptoxy]-7,7,8-trimethyl-6-oxononoxy]-2-methylpropanoyl]amino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCNC(=O)C(C)(C)OCCCCCC(=O)C(C)(C)C(C)(C)OCCCCC(=O)C(C)(C)OCC(CC)CCCC
• InChI: InChI=1S/C38H69NO8/c1-13-15-21-30(14-2)28-47-36(7,8)32(41)23-18-20-26-46-38(11,12)35(5,6)31(40)22-17-16-19-25-45-37(9,10)34(43)39-24-27-44-33(42)29(3)4/h30H,3,13-28H2,1-2,4-12H3,(H,39,43)
• InChIKey: JDWLOMMGIZEYHO-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.97
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[8-[6-(2-ethylhexoxy)-6-methyl-5-oxoheptoxy]-7,7,8-trimethyl-6-oxononoxy]-2-methylpropanoyl]amino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[[2-[8-[6-(2-ethylhexoxy)-6-methyl-5-oxoheptoxy]-7,7,8-trimethyl-6-oxononoxy]-2-methylpropanoyl]amino]ethyl 2-methylprop-2-enoate (CID 138721212) is 2-[[2-[8-[6-(2-ethylhexoxy)-6-methyl-5-oxoheptoxy]-7,7,8-trimethyl-6-oxononoxy]-2-methylpropanoyl]amino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[[2-[8-[6-(2-ethylhexoxy)-6-methyl-5-oxoheptoxy]-7,7,8-trimethyl-6-oxononoxy]-2-methylpropanoyl]amino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[[2-[8-[6-(2-ethylhexoxy)-6-methyl-5-oxoheptoxy]-7,7,8-trimethyl-6-oxononoxy]-2-methylpropanoyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)C(C)(C)OCCCCCC(=O)C(C)(C)C(C)(C)OCCCCC(=O)C(C)(C)OCC(CC)CCCC.

What is the InChIKey of 2-[[2-[8-[6-(2-ethylhexoxy)-6-methyl-5-oxoheptoxy]-7,7,8-trimethyl-6-oxononoxy]-2-methylpropanoyl]amino]ethyl 2-methylprop-2-enoate?

The InChIKey is JDWLOMMGIZEYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H69NO8/c1-13-15-21-30(14-2)28-47-36(7,8)32(41)23-18-20-26-46-38(11,12)35(5,6)31(40)22-17-16-19-25-45-37(9,10)34(43)39-24-27-44-33(42)29(3)4/h30H,3,13-28H2,1-2,4-12H3,(H,39,43).

What are the key properties of 2-[[2-[8-[6-(2-ethylhexoxy)-6-methyl-5-oxoheptoxy]-7,7,8-trimethyl-6-oxononoxy]-2-methylpropanoyl]amino]ethyl 2-methylprop-2-enoate?

2-[[2-[8-[6-(2-ethylhexoxy)-6-methyl-5-oxoheptoxy]-7,7,8-trimethyl-6-oxononoxy]-2-methylpropanoyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 667.97 g/mol, XLogP of 7.72, 28 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[8-[6-(2-ethylhexoxy)-6-methyl-5-oxoheptoxy]-7,7,8-trimethyl-6-oxononoxy]-2-methylpropanoyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 138721212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).