(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-enoic acid

C13H26O3Si — CID 102162864

IUPAC(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-enoic acid
SMILESC=C[C@@H](C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O3Si/c1-8-10(2)11(9-12(14)15)16-17(6,7)13(3,4)5/h8,10-11H,1,9H2,2-7H3,(H,14,15)/t10-,11+/m1/s1
InChIKeyBOGPZYMHTVAROG-MNOVXSKESA-N
MW258.43 g/mol
LogP3.67
Rot. Bonds6

About (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-enoic acid

(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-enoic acid (PubChem CID 102162864) has the molecular formula C13H26O3Si and a molecular weight of 258.43 g/mol. Its IUPAC name is (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-enoic acid.

Molecular Properties

Compound Name(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-enoic acid
PubChem CID102162864
Molecular FormulaC13H26O3Si
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-enoic acid
SMILESC=C[C@@H](C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O3Si/c1-8-10(2)11(9-12(14)15)16-17(6,7)13(3,4)5/h8,10-11H,1,9H2,2-7H3,(H,14,15)/t10-,11+/m1/s1
InChIKeyBOGPZYMHTVAROG-MNOVXSKESA-N
XLogP3.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.67
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-enoic acid?
The IUPAC name of (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-enoic acid (CID 102162864) is (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-enoic acid.
What is the SMILES notation for (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-enoic acid?
The canonical SMILES for (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-enoic acid is C=C[C@@H](C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-enoic acid?
The InChIKey is BOGPZYMHTVAROG-MNOVXSKESA-N. The full InChI is InChI=1S/C13H26O3Si/c1-8-10(2)11(9-12(14)15)16-17(6,7)13(3,4)5/h8,10-11H,1,9H2,2-7H3,(H,14,15)/t10-,11+/m1/s1.
What are the key properties of (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-enoic acid?
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-enoic acid has a molecular weight of 258.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-enoic acid is sourced from PubChem (CID 102162864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).