(E)-3-[2-[(2E,4E,6E,8S,9S,11S)-8,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyldodeca-2,4,6-trien-2-yl]cyclopenten-1-yl]prop-2-enoic acid

C39H72O5Si3 — CID 162397432

About (E)-3-[2-[(2E,4E,6E,8S,9S,11S)-8,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyldodeca-2,4,6-trien-2-yl]cyclopenten-1-yl]prop-2-enoic acid

(E)-3-[2-[(2E,4E,6E,8S,9S,11S)-8,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyldodeca-2,4,6-trien-2-yl]cyclopenten-1-yl]prop-2-enoic acid (PubChem CID 162397432) has the molecular formula C39H72O5Si3 and a molecular weight of 705.26 g/mol. Its IUPAC name is (E)-3-[2-[(2E,4E,6E,8S,9S,11S)-8,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyldodeca-2,4,6-trien-2-yl]cyclopenten-1-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-[(2E,4E,6E,8S,9S,11S)-8,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyldodeca-2,4,6-trien-2-yl]cyclopenten-1-yl]prop-2-enoic acid
• PubChem CID: 162397432
• Molecular Formula: C39H72O5Si3
• Molecular Weight: 705.26 g/mol
• Exact Mass: 704.47
• IUPAC Name: (E)-3-[2-[(2E,4E,6E,8S,9S,11S)-8,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyldodeca-2,4,6-trien-2-yl]cyclopenten-1-yl]prop-2-enoic acid
• SMILES: CC(/C=C/C=C(\C)C1=C(/C=C/C(=O)O)CCC1)=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C39H72O5Si3/c1-29(21-19-22-30(2)33-24-20-23-32(33)25-26-36(40)41)27-34(43-46(15,16)38(7,8)9)35(44-47(17,18)39(10,11)12)28-31(3)42-45(13,14)37(4,5)6/h19,21-22,25-27,31,34-35H,20,23-24,28H2,1-18H3,(H,40,41)/b21-19+,26-25+,29-27+,30-22+/t31-,34-,35-/m0/s1
• InChIKey: CPAGQGSQVJYXPI-CSIZMPOFSA-N
• XLogP: 12.14
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.26
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2E,4E,6E,8S,9S,11S)-8,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyldodeca-2,4,6-trien-2-yl]cyclopenten-1-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[2-[(2E,4E,6E,8S,9S,11S)-8,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyldodeca-2,4,6-trien-2-yl]cyclopenten-1-yl]prop-2-enoic acid (CID 162397432) is (E)-3-[2-[(2E,4E,6E,8S,9S,11S)-8,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyldodeca-2,4,6-trien-2-yl]cyclopenten-1-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[2-[(2E,4E,6E,8S,9S,11S)-8,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyldodeca-2,4,6-trien-2-yl]cyclopenten-1-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[2-[(2E,4E,6E,8S,9S,11S)-8,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyldodeca-2,4,6-trien-2-yl]cyclopenten-1-yl]prop-2-enoic acid is CC(/C=C/C=C(\C)C1=C(/C=C/C(=O)O)CCC1)=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (E)-3-[2-[(2E,4E,6E,8S,9S,11S)-8,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyldodeca-2,4,6-trien-2-yl]cyclopenten-1-yl]prop-2-enoic acid?

The InChIKey is CPAGQGSQVJYXPI-CSIZMPOFSA-N. The full InChI is InChI=1S/C39H72O5Si3/c1-29(21-19-22-30(2)33-24-20-23-32(33)25-26-36(40)41)27-34(43-46(15,16)38(7,8)9)35(44-47(17,18)39(10,11)12)28-31(3)42-45(13,14)37(4,5)6/h19,21-22,25-27,31,34-35H,20,23-24,28H2,1-18H3,(H,40,41)/b21-19+,26-25+,29-27+,30-22+/t31-,34-,35-/m0/s1.

What are the key properties of (E)-3-[2-[(2E,4E,6E,8S,9S,11S)-8,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyldodeca-2,4,6-trien-2-yl]cyclopenten-1-yl]prop-2-enoic acid?

(E)-3-[2-[(2E,4E,6E,8S,9S,11S)-8,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyldodeca-2,4,6-trien-2-yl]cyclopenten-1-yl]prop-2-enoic acid has a molecular weight of 705.26 g/mol, XLogP of 12.14, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[(2E,4E,6E,8S,9S,11S)-8,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyldodeca-2,4,6-trien-2-yl]cyclopenten-1-yl]prop-2-enoic acid is sourced from PubChem (CID 162397432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).