(E)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide

C36H47NO3Si — CID 58139572

About (E)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide

(E)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide (PubChem CID 58139572) has the molecular formula C36H47NO3Si and a molecular weight of 569.86 g/mol. Its IUPAC name is (E)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide.

Molecular Properties

• Compound Name: (E)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide
• PubChem CID: 58139572
• Molecular Formula: C36H47NO3Si
• Molecular Weight: 569.86 g/mol
• Exact Mass: 569.33
• IUPAC Name: (E)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide
• SMILES: C#C/C=C/C(=O)N[C@H](C(=O)C/C=C\C[C@H](C/C=C\C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C36H47NO3Si/c1-9-11-21-29(22-19-20-27-32(38)34(35(3,4)5)37-33(39)28-12-10-2)40-41(36(6,7)8,30-23-15-13-16-24-30)31-25-17-14-18-26-31/h2,9,11-20,23-26,28-29,34H,21-22,27H2,1,3-8H3,(H,37,39)/b11-9-,20-19-,28-12+/t29-,34+/m0/s1
• InChIKey: KQGMZERFVJSROV-MXCKMIMRSA-N
• XLogP: 6.52
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.86
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide?

The IUPAC name of (E)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide (CID 58139572) is (E)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide.

What is the SMILES notation for (E)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide?

The canonical SMILES for (E)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide is C#C/C=C/C(=O)N[C@H](C(=O)C/C=C\C[C@H](C/C=C\C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (E)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide?

The InChIKey is KQGMZERFVJSROV-MXCKMIMRSA-N. The full InChI is InChI=1S/C36H47NO3Si/c1-9-11-21-29(22-19-20-27-32(38)34(35(3,4)5)37-33(39)28-12-10-2)40-41(36(6,7)8,30-23-15-13-16-24-30)31-25-17-14-18-26-31/h2,9,11-20,23-26,28-29,34H,21-22,27H2,1,3-8H3,(H,37,39)/b11-9-,20-19-,28-12+/t29-,34+/m0/s1.

What are the key properties of (E)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide?

(E)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide has a molecular weight of 569.86 g/mol, XLogP of 6.52, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide is sourced from PubChem (CID 58139572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).