[2-[[4-[[[1,3-di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] propanoate

C39H54N2O16 — CID 139447321

About [2-[[4-[[[1,3-di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] propanoate

[2-[[4-[[[1,3-di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] propanoate (PubChem CID 139447321) has the molecular formula C39H54N2O16 and a molecular weight of 806.86 g/mol. Its IUPAC name is [2-[[4-[[[1,3-di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] propanoate.

Molecular Properties

• Compound Name: [2-[[4-[[[1,3-di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] propanoate
• PubChem CID: 139447321
• Molecular Formula: C39H54N2O16
• Molecular Weight: 806.86 g/mol
• Exact Mass: 806.35
• IUPAC Name: [2-[[4-[[[1,3-di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] propanoate
• SMILES: C=CC(=O)OCC(COC(=O)C=C)(COC(=O)CC)COC(=O)NC1CCC(C)(CNC(=O)OC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)C(C)(C)C1
• InChI: InChI=1S/C39H54N2O16/c1-10-28(42)50-20-38(21-51-29(43)11-2,22-52-30(44)12-3)23-56-35(49)41-27-16-17-37(9,36(7,8)18-27)19-40-34(48)57-39(24-53-31(45)13-4,25-54-32(46)14-5)26-55-33(47)15-6/h10-11,13-15,27H,1-2,4-6,12,16-26H2,3,7-9H3,(H,40,48)(H,41,49)
• InChIKey: HNUXVQCKGZFFKA-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 234.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.86
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-[[4-[[[1,3-di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] propanoate?

The IUPAC name of [2-[[4-[[[1,3-di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] propanoate (CID 139447321) is [2-[[4-[[[1,3-di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] propanoate.

What is the SMILES notation for [2-[[4-[[[1,3-di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] propanoate?

The canonical SMILES for [2-[[4-[[[1,3-di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] propanoate is C=CC(=O)OCC(COC(=O)C=C)(COC(=O)CC)COC(=O)NC1CCC(C)(CNC(=O)OC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)C(C)(C)C1.

What is the InChIKey of [2-[[4-[[[1,3-di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] propanoate?

The InChIKey is HNUXVQCKGZFFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N2O16/c1-10-28(42)50-20-38(21-51-29(43)11-2,22-52-30(44)12-3)23-56-35(49)41-27-16-17-37(9,36(7,8)18-27)19-40-34(48)57-39(24-53-31(45)13-4,25-54-32(46)14-5)26-55-33(47)15-6/h10-11,13-15,27H,1-2,4-6,12,16-26H2,3,7-9H3,(H,40,48)(H,41,49).

What are the key properties of [2-[[4-[[[1,3-di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] propanoate?

[2-[[4-[[[1,3-di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] propanoate has a molecular weight of 806.86 g/mol, XLogP of 3.35, 24 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[[[1,3-di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] propanoate is sourced from PubChem (CID 139447321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).