(2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid

C21H42O3Si — CID 91520017

About (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid

(2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid (PubChem CID 91520017) has the molecular formula C21H42O3Si and a molecular weight of 370.65 g/mol. Its IUPAC name is (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid.

Molecular Properties

• Compound Name: (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid
• PubChem CID: 91520017
• Molecular Formula: C21H42O3Si
• Molecular Weight: 370.65 g/mol
• Exact Mass: 370.29
• IUPAC Name: (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid
• SMILES: CC(C)C=C[C@@H](CCCO[Si](C)(C)C(C)(C)C)C(CC(C)C)C(=O)O
• InChI: InChI=1S/C21H42O3Si/c1-16(2)12-13-18(19(20(22)23)15-17(3)4)11-10-14-24-25(8,9)21(5,6)7/h12-13,16-19H,10-11,14-15H2,1-9H3,(H,22,23)/t18-,19?/m1/s1
• InChIKey: ZPGYGMNEEJYLJN-MRTLOADZSA-N
• XLogP: 6.36
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.65
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid?

The IUPAC name of (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid (CID 91520017) is (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid.

What is the SMILES notation for (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid?

The canonical SMILES for (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid is CC(C)C=C[C@@H](CCCO[Si](C)(C)C(C)(C)C)C(CC(C)C)C(=O)O.

What is the InChIKey of (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid?

The InChIKey is ZPGYGMNEEJYLJN-MRTLOADZSA-N. The full InChI is InChI=1S/C21H42O3Si/c1-16(2)12-13-18(19(20(22)23)15-17(3)4)11-10-14-24-25(8,9)21(5,6)7/h12-13,16-19H,10-11,14-15H2,1-9H3,(H,22,23)/t18-,19?/m1/s1.

What are the key properties of (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid?

(2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid has a molecular weight of 370.65 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid is sourced from PubChem (CID 91520017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).