2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3,5,5-trimethylhexyl]amino]ethyl 2-methylprop-2-enoate

C27H46N2O8 — CID 140510057

About 2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3,5,5-trimethylhexyl]amino]ethyl 2-methylprop-2-enoate

2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3,5,5-trimethylhexyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 140510057) has the molecular formula C27H46N2O8 and a molecular weight of 526.67 g/mol. Its IUPAC name is 2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3,5,5-trimethylhexyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3,5,5-trimethylhexyl]amino]ethyl 2-methylprop-2-enoate
• PubChem CID: 140510057
• Molecular Formula: C27H46N2O8
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.33
• IUPAC Name: 2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3,5,5-trimethylhexyl]amino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCN(CCC(C)CC(C)(C)CN(CCOC(=O)C(=C)C)C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C27H46N2O8/c1-10-34-25(32)28(14-16-36-23(30)20(3)4)13-12-22(7)18-27(8,9)19-29(26(33)35-11-2)15-17-37-24(31)21(5)6/h22H,3,5,10-19H2,1-2,4,6-9H3
• InChIKey: ADXVJKQBYCUINI-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 111.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3,5,5-trimethylhexyl]amino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3,5,5-trimethylhexyl]amino]ethyl 2-methylprop-2-enoate (CID 140510057) is 2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3,5,5-trimethylhexyl]amino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3,5,5-trimethylhexyl]amino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3,5,5-trimethylhexyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(CCC(C)CC(C)(C)CN(CCOC(=O)C(=C)C)C(=O)OCC)C(=O)OCC.

What is the InChIKey of 2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3,5,5-trimethylhexyl]amino]ethyl 2-methylprop-2-enoate?

The InChIKey is ADXVJKQBYCUINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O8/c1-10-34-25(32)28(14-16-36-23(30)20(3)4)13-12-22(7)18-27(8,9)19-29(26(33)35-11-2)15-17-37-24(31)21(5)6/h22H,3,5,10-19H2,1-2,4,6-9H3.

What are the key properties of 2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3,5,5-trimethylhexyl]amino]ethyl 2-methylprop-2-enoate?

2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3,5,5-trimethylhexyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 526.67 g/mol, XLogP of 4.58, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3,5,5-trimethylhexyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 140510057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).