4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione

C13H26O3Si — CID 123783100

IUPAC4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione
SMILESCC(=O)CC(CC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O3Si/c1-10(14)8-12(9-11(2)15)16-17(6,7)13(3,4)5/h12H,8-9H2,1-7H3
InChIKeyJUABTDKGRSPQFM-UHFFFAOYSA-N
MW258.43 g/mol
LogP3.34
Rot. Bonds6

About 4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione

4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione (PubChem CID 123783100) has the molecular formula C13H26O3Si and a molecular weight of 258.43 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione
PubChem CID123783100
Molecular FormulaC13H26O3Si
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione
SMILESCC(=O)CC(CC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O3Si/c1-10(14)8-12(9-11(2)15)16-17(6,7)13(3,4)5/h12H,8-9H2,1-7H3
InChIKeyJUABTDKGRSPQFM-UHFFFAOYSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

deuterio(fluoro)methane;methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl 3-hydroxy-5-oxohexanoate
CID 161088796
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-N-[(1S)-1-phenylethyl]hexanamide
CID 59712846
methane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl (3R)-3-hydroxyhex-5-enoate;methyl (3R)-3-hydroxy-5-oxohexanoate
CID 158941536
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-oxohexanoate
CID 89272980
3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoic acid
CID 14110577
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methylbutoxy)-5-oxopentanoic acid
CID 102169255
methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxoheptanoate
CID 10708520
methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate
CID 74025798
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxohexanoic acid
CID 101339445
3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-[(2-methylpropan-2-yl)oxy]pentanoic acid
CID 123308582
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate
CID 90371671
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylhexanoic acid
CID 59132379

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione (CID 123783100) is 4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione is CC(=O)CC(CC(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione?
The InChIKey is JUABTDKGRSPQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3Si/c1-10(14)8-12(9-11(2)15)16-17(6,7)13(3,4)5/h12H,8-9H2,1-7H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione?
4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione has a molecular weight of 258.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione is sourced from PubChem (CID 123783100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).