dimethyl 2-benzyl-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate

C22H34O5Si — CID 16720526

IUPACdimethyl 2-benzyl-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C\CO[Si](C)(C)C(C)(C)C)(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C22H34O5Si/c1-21(2,3)28(6,7)27-16-12-11-15-22(19(23)25-4,20(24)26-5)17-18-13-9-8-10-14-18/h8-14H,15-17H2,1-7H3/b12-11-
InChIKeyNSLZARHPCONUEE-QXMHVHEDSA-N
MW406.60 g/mol
LogP4.53
Rot. Bonds9

About dimethyl 2-benzyl-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate

dimethyl 2-benzyl-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate (PubChem CID 16720526) has the molecular formula C22H34O5Si and a molecular weight of 406.60 g/mol. Its IUPAC name is dimethyl 2-benzyl-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-benzyl-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate
PubChem CID16720526
Molecular FormulaC22H34O5Si
Molecular Weight406.60 g/mol
Exact Mass406.22
IUPAC Namedimethyl 2-benzyl-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C\CO[Si](C)(C)C(C)(C)C)(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C22H34O5Si/c1-21(2,3)28(6,7)27-16-12-11-15-22(19(23)25-4,20(24)26-5)17-18-13-9-8-10-14-18/h8-14H,15-17H2,1-7H3/b12-11-
InChIKeyNSLZARHPCONUEE-QXMHVHEDSA-N
XLogP4.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 54.53
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

N-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoyl]benzamide
CID 11324648
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate
CID 177430433
2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-[(E)-3-phenylprop-2-enyl]propane-1,3-diol
CID 16720182
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
tert-butyl (2S,3S)-1-benzyl-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]aziridine-2-carboxylate
CID 71484143
tert-butyl-[(Z)-5,5-dimethylhex-2-enoxy]-dimethylsilane
CID 58534802
tert-butyl-(5,5-dimethylhex-2-enoxy)-dimethylsilane
CID 76815810
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
4-[tert-butyl(dimethyl)silyl]oxybut-2-enoic acid
CID 85272131

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-benzyl-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-benzyl-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate (CID 16720526) is dimethyl 2-benzyl-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-benzyl-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-benzyl-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate is COC(=O)C(C/C=C\CO[Si](C)(C)C(C)(C)C)(Cc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-benzyl-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate?
The InChIKey is NSLZARHPCONUEE-QXMHVHEDSA-N. The full InChI is InChI=1S/C22H34O5Si/c1-21(2,3)28(6,7)27-16-12-11-15-22(19(23)25-4,20(24)26-5)17-18-13-9-8-10-14-18/h8-14H,15-17H2,1-7H3/b12-11-.
What are the key properties of dimethyl 2-benzyl-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate?
dimethyl 2-benzyl-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate has a molecular weight of 406.60 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-benzyl-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate is sourced from PubChem (CID 16720526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).