diethyl 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylhex-4-enyl]propanedioate

C31H44O5Si — CID 135071395

IUPACdiethyl 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylhex-4-enyl]propanedioate
SMILESCCOC(=O)C(CC(CC=C(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C31H44O5Si/c1-8-34-29(32)28(30(33)35-9-2)22-25(21-20-24(3)4)23-36-37(31(5,6)7,26-16-12-10-13-17-26)27-18-14-11-15-19-27/h10-20,25,28H,8-9,21-23H2,1-7H3
InChIKeyHPYLSUQYMRLRLL-UHFFFAOYSA-N
MW524.77 g/mol
LogP5.67
Rot. Bonds13

About diethyl 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylhex-4-enyl]propanedioate

diethyl 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylhex-4-enyl]propanedioate (PubChem CID 135071395) has the molecular formula C31H44O5Si and a molecular weight of 524.77 g/mol. Its IUPAC name is diethyl 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylhex-4-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylhex-4-enyl]propanedioate
PubChem CID135071395
Molecular FormulaC31H44O5Si
Molecular Weight524.77 g/mol
Exact Mass524.30
IUPAC Namediethyl 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylhex-4-enyl]propanedioate
SMILESCCOC(=O)C(CC(CC=C(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C31H44O5Si/c1-8-34-29(32)28(30(33)35-9-2)22-25(21-20-24(3)4)23-36-37(31(5,6)7,26-16-12-10-13-17-26)27-18-14-11-15-19-27/h10-20,25,28H,8-9,21-23H2,1-7H3
InChIKeyHPYLSUQYMRLRLL-UHFFFAOYSA-N
XLogP5.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.77
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2-(2-oxopropyl)pentanoate
CID 102034226
ethyl (2R,3R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 101265935
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175198201
ethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate
CID 90724731
8-[tert-butyl(diphenyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]octan-2-one
CID 142754739
(2E)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-ol
CID 25068244
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-en-1-ol;(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-en-1-ol
CID 160880353
methyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]butanoate
CID 53492893
(E,6R,8R)-9-[tert-butyl(diphenyl)silyl]oxy-6,8-dimethylnon-3-en-2-one
CID 71608924
ethyl (2R,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2,4-dimethylpentanoate
CID 11134524
tert-butyl-[(Z)-2-methylhex-2-enoxy]-diphenylsilane
CID 71217058
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylhex-4-enyl]propanedioate?
The IUPAC name of diethyl 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylhex-4-enyl]propanedioate (CID 135071395) is diethyl 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylhex-4-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylhex-4-enyl]propanedioate?
The canonical SMILES for diethyl 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylhex-4-enyl]propanedioate is CCOC(=O)C(CC(CC=C(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylhex-4-enyl]propanedioate?
The InChIKey is HPYLSUQYMRLRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O5Si/c1-8-34-29(32)28(30(33)35-9-2)22-25(21-20-24(3)4)23-36-37(31(5,6)7,26-16-12-10-13-17-26)27-18-14-11-15-19-27/h10-20,25,28H,8-9,21-23H2,1-7H3.
What are the key properties of diethyl 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylhex-4-enyl]propanedioate?
diethyl 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylhex-4-enyl]propanedioate has a molecular weight of 524.77 g/mol, XLogP of 5.67, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylhex-4-enyl]propanedioate is sourced from PubChem (CID 135071395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).