(2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoic acid

C15H28O3Si — CID 135040818

IUPAC(2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoic acid
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C(C)=C/C(=O)O
InChIInChI=1S/C15H28O3Si/c1-9-13(12(3)11(2)10-14(16)17)18-19(7,8)15(4,5)6/h9-10,12-13H,1H2,2-8H3,(H,16,17)/b11-10+/t12-,13+/m1/s1
InChIKeyDHYSZAGXIJYFIQ-NQYVGZPUSA-N
MW284.47 g/mol
LogP4.23
Rot. Bonds6

About (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoic acid

(2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoic acid (PubChem CID 135040818) has the molecular formula C15H28O3Si and a molecular weight of 284.47 g/mol. Its IUPAC name is (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoic acid.

Molecular Properties

Compound Name(2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoic acid
PubChem CID135040818
Molecular FormulaC15H28O3Si
Molecular Weight284.47 g/mol
Exact Mass284.18
IUPAC Name(2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoic acid
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C(C)=C/C(=O)O
InChIInChI=1S/C15H28O3Si/c1-9-13(12(3)11(2)10-14(16)17)18-19(7,8)15(4,5)6/h9-10,12-13H,1H2,2-8H3,(H,16,17)/b11-10+/t12-,13+/m1/s1
InChIKeyDHYSZAGXIJYFIQ-NQYVGZPUSA-N
XLogP4.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoic acid?
The IUPAC name of (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoic acid (CID 135040818) is (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoic acid.
What is the SMILES notation for (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoic acid?
The canonical SMILES for (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoic acid is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C(C)=C/C(=O)O.
What is the InChIKey of (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoic acid?
The InChIKey is DHYSZAGXIJYFIQ-NQYVGZPUSA-N. The full InChI is InChI=1S/C15H28O3Si/c1-9-13(12(3)11(2)10-14(16)17)18-19(7,8)15(4,5)6/h9-10,12-13H,1H2,2-8H3,(H,16,17)/b11-10+/t12-,13+/m1/s1.
What are the key properties of (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoic acid?
(2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoic acid has a molecular weight of 284.47 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoic acid is sourced from PubChem (CID 135040818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).