2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetic acid

C21H38O3Si — CID 11122127

IUPAC2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetic acid
SMILESCCCCC[C@@H](/C=C/[C@H]1CC=C[C@@H]1CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O3Si/c1-7-8-9-13-19(24-25(5,6)21(2,3)4)15-14-17-11-10-12-18(17)16-20(22)23/h10,12,14-15,17-19H,7-9,11,13,16H2,1-6H3,(H,22,23)/b15-14+/t17-,18-,19+/m1/s1
InChIKeyXZAXROZFGDAHEP-ATQSKCOQSA-N
MW366.62 g/mol
LogP6.18
Rot. Bonds10

About 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetic acid

2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetic acid (PubChem CID 11122127) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetic acid
PubChem CID11122127
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Name2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetic acid
SMILESCCCCC[C@@H](/C=C/[C@H]1CC=C[C@@H]1CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O3Si/c1-7-8-9-13-19(24-25(5,6)21(2,3)4)15-14-17-11-10-12-18(17)16-20(22)23/h10,12,14-15,17-19H,7-9,11,13,16H2,1-6H3,(H,22,23)/b15-14+/t17-,18-,19+/m1/s1
InChIKeyXZAXROZFGDAHEP-ATQSKCOQSA-N
XLogP6.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetic acid (CID 11122127) is 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetic acid is CCCCC[C@@H](/C=C/[C@H]1CC=C[C@@H]1CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetic acid?
The InChIKey is XZAXROZFGDAHEP-ATQSKCOQSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-7-8-9-13-19(24-25(5,6)21(2,3)4)15-14-17-11-10-12-18(17)16-20(22)23/h10,12,14-15,17-19H,7-9,11,13,16H2,1-6H3,(H,22,23)/b15-14+/t17-,18-,19+/m1/s1.
What are the key properties of 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetic acid?
2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetic acid has a molecular weight of 366.62 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 11122127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).