(6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid

C29H58O5Si2 — CID 54354091

About (6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid

(6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid (PubChem CID 54354091) has the molecular formula C29H58O5Si2 and a molecular weight of 542.95 g/mol. Its IUPAC name is (6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid.

Molecular Properties

• Compound Name: (6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
• PubChem CID: 54354091
• Molecular Formula: C29H58O5Si2
• Molecular Weight: 542.95 g/mol
• Exact Mass: 542.38
• IUPAC Name: (6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
• SMILES: C=CCCCC(C)C(O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)C(CC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H58O5Si2/c1-16-17-18-19-21(2)25(34-36(14,15)28(7,8)9)22(3)26(32)29(10,11)23(20-24(30)31)33-35(12,13)27(4,5)6/h16,21-23,25H,1,17-20H2,2-15H3,(H,30,31)/t21?,22-,23?,25?/m1/s1
• InChIKey: UHWJJPATWQNDHR-GWGULRQTSA-N
• XLogP: 8.47
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.95
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid?

The IUPAC name of (6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid (CID 54354091) is (6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid.

What is the SMILES notation for (6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid?

The canonical SMILES for (6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid is C=CCCCC(C)C(O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)C(CC(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid?

The InChIKey is UHWJJPATWQNDHR-GWGULRQTSA-N. The full InChI is InChI=1S/C29H58O5Si2/c1-16-17-18-19-21(2)25(34-36(14,15)28(7,8)9)22(3)26(32)29(10,11)23(20-24(30)31)33-35(12,13)27(4,5)6/h16,21-23,25H,1,17-20H2,2-15H3,(H,30,31)/t21?,22-,23?,25?/m1/s1.

What are the key properties of (6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid?

(6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid has a molecular weight of 542.95 g/mol, XLogP of 8.47, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid is sourced from PubChem (CID 54354091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).