butyl (Z)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-6-enoate

C22H38O4Si — CID 139710038

About butyl (Z)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-6-enoate

butyl (Z)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-6-enoate (PubChem CID 139710038) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is butyl (Z)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-6-enoate.

Molecular Properties

• Compound Name: butyl (Z)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-6-enoate
• PubChem CID: 139710038
• Molecular Formula: C22H38O4Si
• Molecular Weight: 394.63 g/mol
• Exact Mass: 394.25
• IUPAC Name: butyl (Z)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-6-enoate
• SMILES: CCCCOC(=O)CCCC/C=C\C1=C[C@H](O[Si](C)(C)C(C)(C)C)CC1=O
• InChI: InChI=1S/C22H38O4Si/c1-7-8-15-25-21(24)14-12-10-9-11-13-18-16-19(17-20(18)23)26-27(5,6)22(2,3)4/h11,13,16,19H,7-10,12,14-15,17H2,1-6H3/b13-11-/t19-/m0/s1
• InChIKey: VNUZELBJMSHGGS-QXFGJRORSA-N
• XLogP: 5.74
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.63
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (Z)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-6-enoate?

The IUPAC name of butyl (Z)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-6-enoate (CID 139710038) is butyl (Z)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-6-enoate.

What is the SMILES notation for butyl (Z)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-6-enoate?

The canonical SMILES for butyl (Z)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-6-enoate is CCCCOC(=O)CCCC/C=C\C1=C[C@H](O[Si](C)(C)C(C)(C)C)CC1=O.

What is the InChIKey of butyl (Z)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-6-enoate?

The InChIKey is VNUZELBJMSHGGS-QXFGJRORSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-7-8-15-25-21(24)14-12-10-9-11-13-18-16-19(17-20(18)23)26-27(5,6)22(2,3)4/h11,13,16,19H,7-10,12,14-15,17H2,1-6H3/b13-11-/t19-/m0/s1.

What are the key properties of butyl (Z)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-6-enoate?

butyl (Z)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-6-enoate has a molecular weight of 394.63 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (Z)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-6-enoate is sourced from PubChem (CID 139710038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).