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

C14H28O4Si — CID 101339445

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxohexanoic acid
SMILESCC(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O4Si/c1-10(15)14(5,6)11(9-12(16)17)18-19(7,8)13(2,3)4/h11H,9H2,1-8H3,(H,16,17)/t11-/m0/s1
InChIKeyZIYISSRSXJQYTP-NSHDSACASA-N
MW288.46 g/mol
LogP3.47
Rot. Bonds6

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

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxohexanoic acid (PubChem CID 101339445) has the molecular formula C14H28O4Si and a molecular weight of 288.46 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxohexanoic acid.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxohexanoic acid
PubChem CID101339445
Molecular FormulaC14H28O4Si
Molecular Weight288.46 g/mol
Exact Mass288.18
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxohexanoic acid
SMILESCC(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O4Si/c1-10(15)14(5,6)11(9-12(16)17)18-19(7,8)13(2,3)4/h11H,9H2,1-8H3,(H,16,17)/t11-/m0/s1
InChIKeyZIYISSRSXJQYTP-NSHDSACASA-N
XLogP3.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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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Related Compounds

3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid
CID 173125300
4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione
CID 123783100
3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoic acid
CID 14110577
3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-[(2-methylpropan-2-yl)oxy]pentanoic acid
CID 123308582
(E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid
CID 11188272
1-[tert-butyl(dimethyl)silyl]oxyethylcarbamic acid
CID 175475346
(3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoic acid
CID 59627900
(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 14358757
[2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutyl] carbamate
CID 167567951
(2R)-2-[tert-butyl(dimethyl)silyl]oxybutanoic acid
CID 87507546
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methylbutoxy)-5-oxopentanoic acid
CID 102169255
(Z,3S,6R,7S,8S,15S,16R)-3,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-15-trimethylsilyloxyheptadec-12-enoic acid
CID 11377513

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxohexanoic acid?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxohexanoic acid (CID 101339445) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxohexanoic acid.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxohexanoic acid?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxohexanoic acid is CC(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxohexanoic acid?
The InChIKey is ZIYISSRSXJQYTP-NSHDSACASA-N. The full InChI is InChI=1S/C14H28O4Si/c1-10(15)14(5,6)11(9-12(16)17)18-19(7,8)13(2,3)4/h11H,9H2,1-8H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxohexanoic acid?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxohexanoic acid has a molecular weight of 288.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxohexanoic acid is sourced from PubChem (CID 101339445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).