3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-diethyl-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid

C57H94O7Si — CID 172836159

IUPAC3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-diethyl-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)(CC(CO[Si](C)(C)C(C)(C)C)C(CC)(OCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)O)C(=O)O
InChIInChI=1S/C57H94O7Si/c1-10-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-62-56(12-3,53(58)59)50-52(51-64-65(8,9)55(5,6)7)57(13-4,54(60)61)63-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-11-2/h14-17,20-23,26-29,32-35,38-41,52H,10-13,18-19,24-25,30-31,36-37,42-51H2,1-9H3,(H,58,59)(H,60,61)/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-,41-39-
InChIKeyWEHBMLSODFPKKU-HEGDWURESA-N
MW919.46 g/mol
LogP16.36
Rot. Bonds40

About 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-diethyl-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid

3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-diethyl-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid (PubChem CID 172836159) has the molecular formula C57H94O7Si and a molecular weight of 919.46 g/mol. Its IUPAC name is 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-diethyl-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid.

Molecular Properties

Compound Name3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-diethyl-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid
PubChem CID172836159
Molecular FormulaC57H94O7Si
Molecular Weight919.46 g/mol
Exact Mass918.68
IUPAC Name3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-diethyl-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)(CC(CO[Si](C)(C)C(C)(C)C)C(CC)(OCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)O)C(=O)O
InChIInChI=1S/C57H94O7Si/c1-10-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-62-56(12-3,53(58)59)50-52(51-64-65(8,9)55(5,6)7)57(13-4,54(60)61)63-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-11-2/h14-17,20-23,26-29,32-35,38-41,52H,10-13,18-19,24-25,30-31,36-37,42-51H2,1-9H3,(H,58,59)(H,60,61)/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-,41-39-
InChIKeyWEHBMLSODFPKKU-HEGDWURESA-N
XLogP16.36
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.46
LogP ≤ 516.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-diethyl-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid with MolForge

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Related Compounds

(E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoic acid
CID 134866213
methyl (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-ethenyl-3-hydroxyoxolane-2-carboxylate
CID 135020851
(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one
CID 135027416
tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate
CID 71479946
2-[(Z)-1,2-dihydroxynonadec-10-en-4-yl]oxetane-2-carboxylic acid
CID 70041250
2-[(Z,13R)-1,2,13-trihydroxynonadec-10-en-4-yl]oxetane-2-carboxylic acid
CID 117899995
(2R)-2-octadec-9-enoxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icos-11-enoic acid
CID 123643635
2-ethyl-5-(1-hydroxyethyl)-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-3-methylhexanedioic acid
CID 156472267
4-[1-carboxy-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl]-2,6-diethyl-2,6-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]heptanedioic acid
CID 157210136
2,5-diethyl-3-(hydroxymethyl)-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid
CID 172710524
5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethyl-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-3-methylhexanedioic acid
CID 173950494
ethyl (1R,2R,5R,6R)-5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-6-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate
CID 16220653

Frequently Asked Questions

What is the IUPAC name of 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-diethyl-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid?
The IUPAC name of 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-diethyl-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid (CID 172836159) is 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-diethyl-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid.
What is the SMILES notation for 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-diethyl-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid?
The canonical SMILES for 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-diethyl-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)(CC(CO[Si](C)(C)C(C)(C)C)C(CC)(OCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)O)C(=O)O.
What is the InChIKey of 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-diethyl-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid?
The InChIKey is WEHBMLSODFPKKU-HEGDWURESA-N. The full InChI is InChI=1S/C57H94O7Si/c1-10-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-62-56(12-3,53(58)59)50-52(51-64-65(8,9)55(5,6)7)57(13-4,54(60)61)63-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-11-2/h14-17,20-23,26-29,32-35,38-41,52H,10-13,18-19,24-25,30-31,36-37,42-51H2,1-9H3,(H,58,59)(H,60,61)/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-,41-39-.
What are the key properties of 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-diethyl-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid?
3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-diethyl-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid has a molecular weight of 919.46 g/mol, XLogP of 16.36, 40 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-diethyl-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid is sourced from PubChem (CID 172836159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).