methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]undec-10-enoate

C21H42O4Si — CID 23583719

IUPACmethyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]undec-10-enoate
SMILESC=CCCCCCCCC(C(=O)OC)C(O)C(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si/c1-9-10-11-12-13-14-15-16-18(20(23)24-6)19(22)17(2)25-26(7,8)21(3,4)5/h9,17-19,22H,1,10-16H2,2-8H3
InChIKeyBXOGPSWSUOSRHG-UHFFFAOYSA-N
MW386.65 g/mol
LogP5.46
Rot. Bonds13

About methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]undec-10-enoate

methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]undec-10-enoate (PubChem CID 23583719) has the molecular formula C21H42O4Si and a molecular weight of 386.65 g/mol. Its IUPAC name is methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]undec-10-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]undec-10-enoate
PubChem CID23583719
Molecular FormulaC21H42O4Si
Molecular Weight386.65 g/mol
Exact Mass386.29
IUPAC Namemethyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]undec-10-enoate
SMILESC=CCCCCCCCC(C(=O)OC)C(O)C(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si/c1-9-10-11-12-13-14-15-16-18(20(23)24-6)19(22)17(2)25-26(7,8)21(3,4)5/h9,17-19,22H,1,10-16H2,2-8H3
InChIKeyBXOGPSWSUOSRHG-UHFFFAOYSA-N
XLogP5.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.65
LogP ≤ 55.46
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyldec-9-enoic acid
CID 10991561
(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid
CID 24767554
(1S,6S,9R,13R,14R,15R,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 53328657
(1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 53328658
tert-butyl (3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3-(methoxymethoxy)-3-methyl-5-prop-2-enylundecanoate
CID 134878855
(4S,6S)-4-hydroxy-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
CID 134918877
methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate
CID 134970323
methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate
CID 11080146
(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid
CID 15015793
2-[Butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
CID 17940501
Methyl 7-[2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate
CID 22970266
2-[Tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
CID 23067013

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]undec-10-enoate?
The IUPAC name of methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]undec-10-enoate (CID 23583719) is methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]undec-10-enoate.
What is the SMILES notation for methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]undec-10-enoate?
The canonical SMILES for methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]undec-10-enoate is C=CCCCCCCCC(C(=O)OC)C(O)C(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]undec-10-enoate?
The InChIKey is BXOGPSWSUOSRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4Si/c1-9-10-11-12-13-14-15-16-18(20(23)24-6)19(22)17(2)25-26(7,8)21(3,4)5/h9,17-19,22H,1,10-16H2,2-8H3.
What are the key properties of methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]undec-10-enoate?
methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]undec-10-enoate has a molecular weight of 386.65 g/mol, XLogP of 5.46, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]undec-10-enoate is sourced from PubChem (CID 23583719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).