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

C21H40O4Si — CID 22074424

IUPAC2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid
SMILESCC(C)(C)C(/C=C/C1CCCC(O)(CC(=O)O)C1)O[Si](C)(C)C(C)(C)C
InChIInChI=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+
InChIKeyUMIVKIKMFILYAV-VAWYXSNFSA-N
MW384.63 g/mol
LogP5.38
Rot. Bonds6

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 Name2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid
PubChem CID22074424
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Name2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid
SMILESCC(C)(C)C(/C=C/C1CCCC(O)(CC(=O)O)C1)O[Si](C)(C)C(C)(C)C
InChIInChI=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+
InChIKeyUMIVKIKMFILYAV-VAWYXSNFSA-N
XLogP5.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.38
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-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).