diethyl 2-[2-[4-[4-[benzyl(dimethyl)silyl]butyl]phenyl]ethyl]propanedioate

C28H40O4Si — CID 139768120

IUPACdiethyl 2-[2-[4-[4-[benzyl(dimethyl)silyl]butyl]phenyl]ethyl]propanedioate
SMILESCCOC(=O)C(CCc1ccc(CCCC[Si](C)(C)Cc2ccccc2)cc1)C(=O)OCC
InChIInChI=1S/C28H40O4Si/c1-5-31-27(29)26(28(30)32-6-2)20-19-24-17-15-23(16-18-24)12-10-11-21-33(3,4)22-25-13-8-7-9-14-25/h7-9,13-18,26H,5-6,10-12,19-22H2,1-4H3
InChIKeyDMWRSCICTBCEFI-UHFFFAOYSA-N
MW468.71 g/mol
LogP6.17
Rot. Bonds14

About diethyl 2-[2-[4-[4-[benzyl(dimethyl)silyl]butyl]phenyl]ethyl]propanedioate

diethyl 2-[2-[4-[4-[benzyl(dimethyl)silyl]butyl]phenyl]ethyl]propanedioate (PubChem CID 139768120) has the molecular formula C28H40O4Si and a molecular weight of 468.71 g/mol. Its IUPAC name is diethyl 2-[2-[4-[4-[benzyl(dimethyl)silyl]butyl]phenyl]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[4-[4-[benzyl(dimethyl)silyl]butyl]phenyl]ethyl]propanedioate
PubChem CID139768120
Molecular FormulaC28H40O4Si
Molecular Weight468.71 g/mol
Exact Mass468.27
IUPAC Namediethyl 2-[2-[4-[4-[benzyl(dimethyl)silyl]butyl]phenyl]ethyl]propanedioate
SMILESCCOC(=O)C(CCc1ccc(CCCC[Si](C)(C)Cc2ccccc2)cc1)C(=O)OCC
InChIInChI=1S/C28H40O4Si/c1-5-31-27(29)26(28(30)32-6-2)20-19-24-17-15-23(16-18-24)12-10-11-21-33(3,4)22-25-13-8-7-9-14-25/h7-9,13-18,26H,5-6,10-12,19-22H2,1-4H3
InChIKeyDMWRSCICTBCEFI-UHFFFAOYSA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.71
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-benzylpropanedioate
CID 69090
Ethyl 4-(4-methylphenyl)-2-oxo-6-phenyl-3-cyclohexene-1-carboxylate
CID 2796406
3-Acetoxy-5-(biphenyl-4-yl)pentanoic acid
CID 45482999
2-(Trimethylsilyl)ethyl 2-(4-Isobutylphenyl)propanoate
CID 46190748
4-Hexyl-3-[3-(4-phenylphenyl)propyl]oxetan-2-one
CID 122456307
1,3-Diethyl 2-(2-phenylethyl)propanedioate
CID 81119
Diethyl 2-(1-phenylpropyl)malonate
CID 304579
Diethyl [2-(2,4-difluorophenyl) prop-2-en-1-yl]malonate
CID 9904855
Methyl 6-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]hexanoate
CID 235791
Ethyl 6-(4-methylphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 3403541
Ethyl 4,6-bis(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4189741
(3R,4R)-4-benzyl-3-[(4-methylphenyl)methyl]oxolan-2-one
CID 137636216

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[4-[4-[benzyl(dimethyl)silyl]butyl]phenyl]ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-[4-[4-[benzyl(dimethyl)silyl]butyl]phenyl]ethyl]propanedioate (CID 139768120) is diethyl 2-[2-[4-[4-[benzyl(dimethyl)silyl]butyl]phenyl]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-[4-[4-[benzyl(dimethyl)silyl]butyl]phenyl]ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-[4-[4-[benzyl(dimethyl)silyl]butyl]phenyl]ethyl]propanedioate is CCOC(=O)C(CCc1ccc(CCCC[Si](C)(C)Cc2ccccc2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[4-[4-[benzyl(dimethyl)silyl]butyl]phenyl]ethyl]propanedioate?
The InChIKey is DMWRSCICTBCEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O4Si/c1-5-31-27(29)26(28(30)32-6-2)20-19-24-17-15-23(16-18-24)12-10-11-21-33(3,4)22-25-13-8-7-9-14-25/h7-9,13-18,26H,5-6,10-12,19-22H2,1-4H3.
What are the key properties of diethyl 2-[2-[4-[4-[benzyl(dimethyl)silyl]butyl]phenyl]ethyl]propanedioate?
diethyl 2-[2-[4-[4-[benzyl(dimethyl)silyl]butyl]phenyl]ethyl]propanedioate has a molecular weight of 468.71 g/mol, XLogP of 6.17, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[4-[4-[benzyl(dimethyl)silyl]butyl]phenyl]ethyl]propanedioate is sourced from PubChem (CID 139768120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).