9-[6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexyl]oxonan-2-one

C20H40O4Si — CID 154707827

IUPAC9-[6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexyl]oxonan-2-one
SMILESCC(C)(C)[Si](C)(C)OCCCC(O)CCC1CCCCCCC(=O)O1
InChIInChI=1S/C20H40O4Si/c1-20(2,3)25(4,5)23-16-10-11-17(21)14-15-18-12-8-6-7-9-13-19(22)24-18/h17-18,21H,6-16H2,1-5H3
InChIKeyKXJBJOSNBAZZHH-UHFFFAOYSA-N
MW372.62 g/mol
LogP5.20
Rot. Bonds8

About 9-[6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexyl]oxonan-2-one

9-[6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexyl]oxonan-2-one (PubChem CID 154707827) has the molecular formula C20H40O4Si and a molecular weight of 372.62 g/mol. Its IUPAC name is 9-[6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexyl]oxonan-2-one.

Molecular Properties

Compound Name9-[6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexyl]oxonan-2-one
PubChem CID154707827
Molecular FormulaC20H40O4Si
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC Name9-[6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexyl]oxonan-2-one
SMILESCC(C)(C)[Si](C)(C)OCCCC(O)CCC1CCCCCCC(=O)O1
InChIInChI=1S/C20H40O4Si/c1-20(2,3)25(4,5)23-16-10-11-17(21)14-15-18-12-8-6-7-9-13-19(22)24-18/h17-18,21H,6-16H2,1-5H3
InChIKeyKXJBJOSNBAZZHH-UHFFFAOYSA-N
XLogP5.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-Hydroxy-2-trimethylsilyloxypropyl) hexadecanoate
CID 168180153
[(1S,3S)-3-hydroxy-1-trimethylsilyldecyl] octanoate
CID 11164655
9-[6-[Tert-butyl(dimethyl)silyl]oxy-3-oxohexyl]oxonan-2-one
CID 12380075
(R)-2-hydroxy-3-((triethylsilyl)oxy)propyl stearate
CID 46704430
ethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxynonanoate
CID 54576108
trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-oxacyclododecan-2-one
CID 102168650
(R)-2-hydroxy-3-((triethylsilyl)oxy)propyl octanoate
CID 121225617
Trimethylsilyl 9-(nonanoyloxy) nonanoic acid
CID 129853161
12-Hydroxystearic acid, mono-TBDMS
CID 91752554
[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl] tetradecanoate
CID 11015240
methyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-diynoate
CID 11396461
Methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-diynoate
CID 11774944

Frequently Asked Questions

What is the IUPAC name of 9-[6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexyl]oxonan-2-one?
The IUPAC name of 9-[6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexyl]oxonan-2-one (CID 154707827) is 9-[6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexyl]oxonan-2-one.
What is the SMILES notation for 9-[6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexyl]oxonan-2-one?
The canonical SMILES for 9-[6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexyl]oxonan-2-one is CC(C)(C)[Si](C)(C)OCCCC(O)CCC1CCCCCCC(=O)O1.
What is the InChIKey of 9-[6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexyl]oxonan-2-one?
The InChIKey is KXJBJOSNBAZZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O4Si/c1-20(2,3)25(4,5)23-16-10-11-17(21)14-15-18-12-8-6-7-9-13-19(22)24-18/h17-18,21H,6-16H2,1-5H3.
What are the key properties of 9-[6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexyl]oxonan-2-one?
9-[6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexyl]oxonan-2-one has a molecular weight of 372.62 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexyl]oxonan-2-one is sourced from PubChem (CID 154707827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).