(Z)-4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propylamino]-4-oxobut-2-enoic acid

C35H73NO15Si8 — CID 154730279

About (Z)-4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propylamino]-4-oxobut-2-enoic acid

(Z)-4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propylamino]-4-oxobut-2-enoic acid (PubChem CID 154730279) has the molecular formula C35H73NO15Si8 and a molecular weight of 972.65 g/mol. Its IUPAC name is (Z)-4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propylamino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propylamino]-4-oxobut-2-enoic acid
• PubChem CID: 154730279
• Molecular Formula: C35H73NO15Si8
• Molecular Weight: 972.65 g/mol
• Exact Mass: 971.31
• IUPAC Name: (Z)-4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propylamino]-4-oxobut-2-enoic acid
• SMILES: CC(C)C[Si]12O[Si]3(CCCNC(=O)/C=C\C(=O)O)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1
• InChI: InChI=1S/C35H73NO15Si8/c1-27(2)20-53-40-52(19-15-18-36-34(37)16-17-35(38)39)41-54(21-28(3)4)45-56(43-53,23-30(7)8)49-59(26-33(13)14)50-57(44-53,24-31(9)10)46-55(42-52,22-29(5)6)48-58(47-54,51-59)25-32(11)12/h16-17,27-33H,15,18-26H2,1-14H3,(H,36,37)(H,38,39)/b17-16-
• InChIKey: LYVMAJISRTZEAV-MSUUIHNZSA-N
• XLogP: 7.50
• TPSA: 177.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.65
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propylamino]-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propylamino]-4-oxobut-2-enoic acid (CID 154730279) is (Z)-4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propylamino]-4-oxobut-2-enoic acid.

What is the SMILES notation for (Z)-4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propylamino]-4-oxobut-2-enoic acid?

The canonical SMILES for (Z)-4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propylamino]-4-oxobut-2-enoic acid is CC(C)C[Si]12O[Si]3(CCCNC(=O)/C=C\C(=O)O)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1.

What is the InChIKey of (Z)-4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propylamino]-4-oxobut-2-enoic acid?

The InChIKey is LYVMAJISRTZEAV-MSUUIHNZSA-N. The full InChI is InChI=1S/C35H73NO15Si8/c1-27(2)20-53-40-52(19-15-18-36-34(37)16-17-35(38)39)41-54(21-28(3)4)45-56(43-53,23-30(7)8)49-59(26-33(13)14)50-57(44-53,24-31(9)10)46-55(42-52,22-29(5)6)48-58(47-54,51-59)25-32(11)12/h16-17,27-33H,15,18-26H2,1-14H3,(H,36,37)(H,38,39)/b17-16-.

What are the key properties of (Z)-4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propylamino]-4-oxobut-2-enoic acid?

(Z)-4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propylamino]-4-oxobut-2-enoic acid has a molecular weight of 972.65 g/mol, XLogP of 7.50, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 154730279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).