4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one

C29H56O3Si2 — CID 70506808

About 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one

4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one (PubChem CID 70506808) has the molecular formula C29H56O3Si2 and a molecular weight of 508.94 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one.

Molecular Properties

• Compound Name: 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one
• PubChem CID: 70506808
• Molecular Formula: C29H56O3Si2
• Molecular Weight: 508.94 g/mol
• Exact Mass: 508.38
• IUPAC Name: 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one
• SMILES: C=CCC1C(=O)CC(O[Si](C)(C)C(C)(C)C)C1/C=C/[C@@H](CCCCCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H56O3Si2/c1-13-15-16-17-19-23(31-33(9,10)28(3,4)5)20-21-25-24(18-14-2)26(30)22-27(25)32-34(11,12)29(6,7)8/h14,20-21,23-25,27H,2,13,15-19,22H2,1,3-12H3/b21-20+/t23-,24?,25?,27?/m1/s1
• InChIKey: CMDTWNAYRBMTOC-VAPGVFCNSA-N
• XLogP: 9.08
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.94
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one?

The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one (CID 70506808) is 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one.

What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one?

The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one is C=CCC1C(=O)CC(O[Si](C)(C)C(C)(C)C)C1/C=C/[C@@H](CCCCCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one?

The InChIKey is CMDTWNAYRBMTOC-VAPGVFCNSA-N. The full InChI is InChI=1S/C29H56O3Si2/c1-13-15-16-17-19-23(31-33(9,10)28(3,4)5)20-21-25-24(18-14-2)26(30)22-27(25)32-34(11,12)29(6,7)8/h14,20-21,23-25,27H,2,13,15-19,22H2,1,3-12H3/b21-20+/t23-,24?,25?,27?/m1/s1.

What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one?

4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one has a molecular weight of 508.94 g/mol, XLogP of 9.08, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one is sourced from PubChem (CID 70506808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).