methyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-oxodec-3-enoate

C17H32O4Si — CID 135014328

IUPACmethyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-oxodec-3-enoate
SMILESCOC(=O)C/C=C/CC(=O)CC[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O4Si/c1-14(21-22(6,7)17(2,3)4)12-13-15(18)10-8-9-11-16(19)20-5/h8-9,14H,10-13H2,1-7H3/b9-8+/t14-/m1/s1
InChIKeyZDMCNURGYLUVCJ-MYSGNRETSA-N
MW328.53 g/mol
LogP4.26
Rot. Bonds9

About methyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-oxodec-3-enoate

methyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-oxodec-3-enoate (PubChem CID 135014328) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is methyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-oxodec-3-enoate.

Molecular Properties

Compound Namemethyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-oxodec-3-enoate
PubChem CID135014328
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Namemethyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-oxodec-3-enoate
SMILESCOC(=O)C/C=C/CC(=O)CC[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O4Si/c1-14(21-22(6,7)17(2,3)4)12-13-15(18)10-8-9-11-16(19)20-5/h8-9,14H,10-13H2,1-7H3/b9-8+/t14-/m1/s1
InChIKeyZDMCNURGYLUVCJ-MYSGNRETSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 11363081
methyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxydec-3-enoate
CID 46180430
methyl (5E,8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,8,10,14-tetraenoate
CID 134980793
Hexadec-9-enoic acid, 7-tert-butyldimethylsilyloxy-, methyl ester
CID 6421210
(5E,8R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-en-2-one
CID 10862501
Z,Z,Z-11,12,20-Trihydroxyeicosa-5,8,4-trienoic acid, methyl ester, tris(trimethylsilyl) ether
CID 91696675
Z,Z,Z-14,15,19-Trihydroxyeicosa-5,8,14-trienoic acid, methyl ester, tris (trimethylsilyl) ether
CID 91696952
Methyl 15-hydroxy-9,12-octadecadienoate, TMS derivative
CID 91718975
Z,Z,Z-8,9-Dihydroxyeicosa-5,11,14-trienoic acid, metyl ester, bis(trimethylsilyl) ether
CID 91738906
Methyl 12,13-bis(tert-butyldimethylsiloxy)octadec-9(Z)-enoate
CID 101323125
(Z)-9,10-Bis[(tert-butyldimethylsilyl)oxy]-12-octadecenoic acid methyl ester
CID 101323126
Methyl 12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate
CID 155908264

Frequently Asked Questions

What is the IUPAC name of methyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-oxodec-3-enoate?
The IUPAC name of methyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-oxodec-3-enoate (CID 135014328) is methyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-oxodec-3-enoate.
What is the SMILES notation for methyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-oxodec-3-enoate?
The canonical SMILES for methyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-oxodec-3-enoate is COC(=O)C/C=C/CC(=O)CC[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-oxodec-3-enoate?
The InChIKey is ZDMCNURGYLUVCJ-MYSGNRETSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-14(21-22(6,7)17(2,3)4)12-13-15(18)10-8-9-11-16(19)20-5/h8-9,14H,10-13H2,1-7H3/b9-8+/t14-/m1/s1.
What are the key properties of methyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-oxodec-3-enoate?
methyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-oxodec-3-enoate has a molecular weight of 328.53 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-oxodec-3-enoate is sourced from PubChem (CID 135014328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).