4-butyl-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-4-hydroxyoctan-2-one

C21H44O4Si — CID 23256732

IUPAC4-butyl-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-4-hydroxyoctan-2-one
SMILESCCCCC(O)(CCCC)C(C(C)=O)C(CO)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O4Si/c1-9-11-13-21(24,14-12-10-2)19(17(3)23)18(15-22)16-25-26(7,8)20(4,5)6/h18-19,22,24H,9-16H2,1-8H3
InChIKeyHIZXXTNSMAGNQH-UHFFFAOYSA-N
MW388.67 g/mol
LogP4.93
Rot. Bonds13

About 4-butyl-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-4-hydroxyoctan-2-one

4-butyl-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-4-hydroxyoctan-2-one (PubChem CID 23256732) has the molecular formula C21H44O4Si and a molecular weight of 388.67 g/mol. Its IUPAC name is 4-butyl-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-4-hydroxyoctan-2-one.

Molecular Properties

Compound Name4-butyl-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-4-hydroxyoctan-2-one
PubChem CID23256732
Molecular FormulaC21H44O4Si
Molecular Weight388.67 g/mol
Exact Mass388.30
IUPAC Name4-butyl-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-4-hydroxyoctan-2-one
SMILESCCCCC(O)(CCCC)C(C(C)=O)C(CO)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O4Si/c1-9-11-13-21(24,14-12-10-2)19(17(3)23)18(15-22)16-25-26(7,8)20(4,5)6/h18-19,22,24H,9-16H2,1-8H3
InChIKeyHIZXXTNSMAGNQH-UHFFFAOYSA-N
XLogP4.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.67
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R,7S,8R)-6-hydroxy-7,9-dimethyl-8-triethylsilyloxydecane-2,4-dione
CID 11152128
(7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9-dimethyldecane-2,4-dione
CID 11462076
(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,7-dimethyloctan-2-one
CID 15202437
(4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,7-dimethyloctan-2-one
CID 15202438
(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycarbonyl-2-methylnonanoic acid
CID 15605725
(3R,7R,11R,15R)-1,16-Bis(tert-butyldimethylsilyloxy)-11-hydroxy-3,7,11,15-tetramethyl-4-hexadecanone
CID 23727962
(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethyloctanoic acid
CID 24767664
(6R,7S,8R)-6-hydroxy-3,7,9-trimethyl-8-triethylsilyloxydecane-2,4-dione
CID 134969780
(2S,3S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,7-dimethyl-2-triethylsilyl-8-triethylsilyloxydecan-4-one
CID 162397163
8-{[Tert.butyl(dimethyl)silyl]oxy}-2-hexyl-3-hydroxy-octanoic acid
CID 22033567
(4S,7R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-4,5,5,7,9-pentamethyldecane-2,6-dione
CID 89280224
(2S,5R,6S)-2-hydroxy-6-[methoxy(dimethyl)silyl]-5-methyldodecan-4-one
CID 10494606

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-4-hydroxyoctan-2-one?
The IUPAC name of 4-butyl-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-4-hydroxyoctan-2-one (CID 23256732) is 4-butyl-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-4-hydroxyoctan-2-one.
What is the SMILES notation for 4-butyl-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-4-hydroxyoctan-2-one?
The canonical SMILES for 4-butyl-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-4-hydroxyoctan-2-one is CCCCC(O)(CCCC)C(C(C)=O)C(CO)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-butyl-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-4-hydroxyoctan-2-one?
The InChIKey is HIZXXTNSMAGNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O4Si/c1-9-11-13-21(24,14-12-10-2)19(17(3)23)18(15-22)16-25-26(7,8)20(4,5)6/h18-19,22,24H,9-16H2,1-8H3.
What are the key properties of 4-butyl-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-4-hydroxyoctan-2-one?
4-butyl-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-4-hydroxyoctan-2-one has a molecular weight of 388.67 g/mol, XLogP of 4.93, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-4-hydroxyoctan-2-one is sourced from PubChem (CID 23256732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).