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

C21H44O4Si2 — CID 87599877

IUPAC(2R)-2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid
SMILESC=CC[C@@](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-LAUBAEHRSA-N
MW416.75 g/mol
LogP6.46
Rot. Bonds10

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

(2R)-2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid (PubChem CID 87599877) has the molecular formula C21H44O4Si2 and a molecular weight of 416.75 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid
PubChem CID87599877
Molecular FormulaC21H44O4Si2
Molecular Weight416.75 g/mol
Exact Mass416.28
IUPAC Name(2R)-2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid
SMILESC=CC[C@@](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-LAUBAEHRSA-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 (2R)-2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid?
The IUPAC name of (2R)-2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid (CID 87599877) is (2R)-2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid.
What is the SMILES notation for (2R)-2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid?
The canonical SMILES for (2R)-2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid is C=CC[C@@](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 (2R)-2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid?
The InChIKey is OTISPOQHQOEHMM-LAUBAEHRSA-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 (2R)-2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid?
(2R)-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 (2R)-2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid is sourced from PubChem (CID 87599877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).