(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptanoic acid

C14H28O4Si — CID 87731325

IUPAC(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptanoic acid
SMILESCCC(=O)[C@@H](C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O4Si/c1-8-11(15)10(2)12(9-13(16)17)18-19(6,7)14(3,4)5/h10,12H,8-9H2,1-7H3,(H,16,17)/t10-,12+/m1/s1
InChIKeyMFVXZLYCMLABFK-PWSUYJOCSA-N
MW288.46 g/mol
LogP3.47
Rot. Bonds7

About (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptanoic acid

(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptanoic acid (PubChem CID 87731325) has the molecular formula C14H28O4Si and a molecular weight of 288.46 g/mol. Its IUPAC name is (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptanoic acid
PubChem CID87731325
Molecular FormulaC14H28O4Si
Molecular Weight288.46 g/mol
Exact Mass288.18
IUPAC Name(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptanoic acid
SMILESCCC(=O)[C@@H](C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O4Si/c1-8-11(15)10(2)12(9-13(16)17)18-19(6,7)14(3,4)5/h10,12H,8-9H2,1-7H3,(H,16,17)/t10-,12+/m1/s1
InChIKeyMFVXZLYCMLABFK-PWSUYJOCSA-N
XLogP3.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptanoic acid?
The IUPAC name of (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptanoic acid (CID 87731325) is (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptanoic acid.
What is the SMILES notation for (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptanoic acid?
The canonical SMILES for (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptanoic acid is CCC(=O)[C@@H](C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptanoic acid?
The InChIKey is MFVXZLYCMLABFK-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H28O4Si/c1-8-11(15)10(2)12(9-13(16)17)18-19(6,7)14(3,4)5/h10,12H,8-9H2,1-7H3,(H,16,17)/t10-,12+/m1/s1.
What are the key properties of (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptanoic acid?
(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptanoic acid has a molecular weight of 288.46 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptanoic acid is sourced from PubChem (CID 87731325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).