2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid

C21H44O4Si2 — CID 87600197

IUPAC2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid
SMILESC=CCC(C)(C(=O)O)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O4Si2/c1-13-15-21(8,18(22)23)17(25-27(11,12)20(5,6)7)14-16-24-26(9,10)19(2,3)4/h13,17H,1,14-16H2,2-12H3,(H,22,23)/t17-,21?/m0/s1
InChIKeyOTISPOQHQOEHMM-PBVYKCSPSA-N
MW416.75 g/mol
LogP6.46
Rot. Bonds10

About 2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid

2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid (PubChem CID 87600197) has the molecular formula C21H44O4Si2 and a molecular weight of 416.75 g/mol. Its IUPAC name is 2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid.

Molecular Properties

Compound Name2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid
PubChem CID87600197
Molecular FormulaC21H44O4Si2
Molecular Weight416.75 g/mol
Exact Mass416.28
IUPAC Name2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid
SMILESC=CCC(C)(C(=O)O)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O4Si2/c1-13-15-21(8,18(22)23)17(25-27(11,12)20(5,6)7)14-16-24-26(9,10)19(2,3)4/h13,17H,1,14-16H2,2-12H3,(H,22,23)/t17-,21?/m0/s1
InChIKeyOTISPOQHQOEHMM-PBVYKCSPSA-N
XLogP6.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.75
LogP ≤ 56.46
H-Bond Donors ≤ 51
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-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid?
The IUPAC name of 2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid (CID 87600197) is 2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid.
What is the SMILES notation for 2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid?
The canonical SMILES for 2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid is C=CCC(C)(C(=O)O)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid?
The InChIKey is OTISPOQHQOEHMM-PBVYKCSPSA-N. The full InChI is InChI=1S/C21H44O4Si2/c1-13-15-21(8,18(22)23)17(25-27(11,12)20(5,6)7)14-16-24-26(9,10)19(2,3)4/h13,17H,1,14-16H2,2-12H3,(H,22,23)/t17-,21?/m0/s1.
What are the key properties of 2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid?
2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid has a molecular weight of 416.75 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid is sourced from PubChem (CID 87600197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).