2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenoxyhex-1-enyl]-1-hydroxycyclohexyl]acetic acid

C26H42O5Si — CID 22074459

IUPAC2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenoxyhex-1-enyl]-1-hydroxycyclohexyl]acetic acid
SMILESCC(C)(C)[Si](C)(C)OC(/C=C/C1CCCC(O)(CC(=O)O)C1)CCCOc1ccccc1
InChIInChI=1S/C26H42O5Si/c1-25(2,3)32(4,5)31-23(14-10-18-30-22-12-7-6-8-13-22)16-15-21-11-9-17-26(29,19-21)20-24(27)28/h6-8,12-13,15-16,21,23,29H,9-11,14,17-20H2,1-5H3,(H,27,28)/b16-15+
InChIKeyIOAMRZNEJDJOQN-FOCLMDBBSA-N
MW462.70 g/mol
LogP6.19
Rot. Bonds11

About 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenoxyhex-1-enyl]-1-hydroxycyclohexyl]acetic acid

2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenoxyhex-1-enyl]-1-hydroxycyclohexyl]acetic acid (PubChem CID 22074459) has the molecular formula C26H42O5Si and a molecular weight of 462.70 g/mol. Its IUPAC name is 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenoxyhex-1-enyl]-1-hydroxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenoxyhex-1-enyl]-1-hydroxycyclohexyl]acetic acid
PubChem CID22074459
Molecular FormulaC26H42O5Si
Molecular Weight462.70 g/mol
Exact Mass462.28
IUPAC Name2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenoxyhex-1-enyl]-1-hydroxycyclohexyl]acetic acid
SMILESCC(C)(C)[Si](C)(C)OC(/C=C/C1CCCC(O)(CC(=O)O)C1)CCCOc1ccccc1
InChIInChI=1S/C26H42O5Si/c1-25(2,3)32(4,5)31-23(14-10-18-30-22-12-7-6-8-13-22)16-15-21-11-9-17-26(29,19-21)20-24(27)28/h6-8,12-13,15-16,21,23,29H,9-11,14,17-20H2,1-5H3,(H,27,28)/b16-15+
InChIKeyIOAMRZNEJDJOQN-FOCLMDBBSA-N
XLogP6.19
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.70
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenoxyhex-1-enyl]-1-hydroxycyclohexyl]acetic acid?
The IUPAC name of 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenoxyhex-1-enyl]-1-hydroxycyclohexyl]acetic acid (CID 22074459) is 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenoxyhex-1-enyl]-1-hydroxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenoxyhex-1-enyl]-1-hydroxycyclohexyl]acetic acid?
The canonical SMILES for 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenoxyhex-1-enyl]-1-hydroxycyclohexyl]acetic acid is CC(C)(C)[Si](C)(C)OC(/C=C/C1CCCC(O)(CC(=O)O)C1)CCCOc1ccccc1.
What is the InChIKey of 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenoxyhex-1-enyl]-1-hydroxycyclohexyl]acetic acid?
The InChIKey is IOAMRZNEJDJOQN-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H42O5Si/c1-25(2,3)32(4,5)31-23(14-10-18-30-22-12-7-6-8-13-22)16-15-21-11-9-17-26(29,19-21)20-24(27)28/h6-8,12-13,15-16,21,23,29H,9-11,14,17-20H2,1-5H3,(H,27,28)/b16-15+.
What are the key properties of 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenoxyhex-1-enyl]-1-hydroxycyclohexyl]acetic acid?
2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenoxyhex-1-enyl]-1-hydroxycyclohexyl]acetic acid has a molecular weight of 462.70 g/mol, XLogP of 6.19, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenoxyhex-1-enyl]-1-hydroxycyclohexyl]acetic acid is sourced from PubChem (CID 22074459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).