2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-cyclopentylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid

C24H44O4Si — CID 22074434

IUPAC2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-cyclopentylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid
SMILESCC(C)(C)[Si](C)(C)OC(/C=C/C1CCCC(O)(CC(=O)O)C1)CCC1CCCC1
InChIInChI=1S/C24H44O4Si/c1-23(2,3)29(4,5)28-21(14-12-19-9-6-7-10-19)15-13-20-11-8-16-24(27,17-20)18-22(25)26/h13,15,19-21,27H,6-12,14,16-18H2,1-5H3,(H,25,26)/b15-13+
InChIKeyIKUMXQWMBRMVAP-FYWRMAATSA-N
MW424.70 g/mol
LogP6.30
Rot. Bonds9

About 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-cyclopentylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid

2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-cyclopentylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid (PubChem CID 22074434) has the molecular formula C24H44O4Si and a molecular weight of 424.70 g/mol. Its IUPAC name is 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-cyclopentylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-cyclopentylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid
PubChem CID22074434
Molecular FormulaC24H44O4Si
Molecular Weight424.70 g/mol
Exact Mass424.30
IUPAC Name2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-cyclopentylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid
SMILESCC(C)(C)[Si](C)(C)OC(/C=C/C1CCCC(O)(CC(=O)O)C1)CCC1CCCC1
InChIInChI=1S/C24H44O4Si/c1-23(2,3)29(4,5)28-21(14-12-19-9-6-7-10-19)15-13-20-11-8-16-24(27,17-20)18-22(25)26/h13,15,19-21,27H,6-12,14,16-18H2,1-5H3,(H,25,26)/b15-13+
InChIKeyIKUMXQWMBRMVAP-FYWRMAATSA-N
XLogP6.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.70
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-5-cyclopentylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid?
The IUPAC name of 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-cyclopentylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid (CID 22074434) is 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-cyclopentylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-cyclopentylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid?
The canonical SMILES for 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-cyclopentylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid is CC(C)(C)[Si](C)(C)OC(/C=C/C1CCCC(O)(CC(=O)O)C1)CCC1CCCC1.
What is the InChIKey of 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-cyclopentylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid?
The InChIKey is IKUMXQWMBRMVAP-FYWRMAATSA-N. The full InChI is InChI=1S/C24H44O4Si/c1-23(2,3)29(4,5)28-21(14-12-19-9-6-7-10-19)15-13-20-11-8-16-24(27,17-20)18-22(25)26/h13,15,19-21,27H,6-12,14,16-18H2,1-5H3,(H,25,26)/b15-13+.
What are the key properties of 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-cyclopentylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid?
2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-cyclopentylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid has a molecular weight of 424.70 g/mol, XLogP of 6.30, 9 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-5-cyclopentylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid is sourced from PubChem (CID 22074434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).