2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid

C21H40O4Si — CID 22074424

About 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid

2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid (PubChem CID 22074424) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid
• PubChem CID: 22074424
• Molecular Formula: C21H40O4Si
• Molecular Weight: 384.63 g/mol
• Exact Mass: 384.27
• IUPAC Name: 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid
• SMILES: CC(C)(C)C(/C=C/C1CCCC(O)(CC(=O)O)C1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H40O4Si/c1-19(2,3)17(25-26(7,8)20(4,5)6)12-11-16-10-9-13-21(24,14-16)15-18(22)23/h11-12,16-17,24H,9-10,13-15H2,1-8H3,(H,22,23)/b12-11+
• InChIKey: UMIVKIKMFILYAV-VAWYXSNFSA-N
• XLogP: 5.38
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.63
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid?

The IUPAC name of 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid (CID 22074424) is 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid.

What is the SMILES notation for 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid?

The canonical SMILES for 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid is CC(C)(C)C(/C=C/C1CCCC(O)(CC(=O)O)C1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid?

The InChIKey is UMIVKIKMFILYAV-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-19(2,3)17(25-26(7,8)20(4,5)6)12-11-16-10-9-13-21(24,14-16)15-18(22)23/h11-12,16-17,24H,9-10,13-15H2,1-8H3,(H,22,23)/b12-11+.

What are the key properties of 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid?

2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid has a molecular weight of 384.63 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid is sourced from PubChem (CID 22074424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).