diethyl 2-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate

C20H38O5Si — CID 10786412

IUPACdiethyl 2-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)/C=C/CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O5Si/c1-9-23-18(21)17(19(22)24-10-2)16(3)14-12-11-13-15-25-26(7,8)20(4,5)6/h12,14,16-17H,9-11,13,15H2,1-8H3/b14-12+
InChIKeyDQYFJZNTBIPMET-WYMLVPIESA-N
MW386.61 g/mol
LogP4.72
Rot. Bonds11

About diethyl 2-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate

diethyl 2-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate (PubChem CID 10786412) has the molecular formula C20H38O5Si and a molecular weight of 386.61 g/mol. Its IUPAC name is diethyl 2-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate
PubChem CID10786412
Molecular FormulaC20H38O5Si
Molecular Weight386.61 g/mol
Exact Mass386.25
IUPAC Namediethyl 2-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)/C=C/CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O5Si/c1-9-23-18(21)17(19(22)24-10-2)16(3)14-12-11-13-15-25-26(7,8)20(4,5)6/h12,14,16-17H,9-11,13,15H2,1-8H3/b14-12+
InChIKeyDQYFJZNTBIPMET-WYMLVPIESA-N
XLogP4.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(E)-3-trimethylsilylprop-2-enyl]propanedioate
CID 12741310
dimethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl]cyclopropane-1,1-dicarboxylate
CID 102143484
Diethyl 2-(3-(triethoxysilyl)allyl)malonate
CID 129695873
dipropyl (2R,3S)-2-ethenyl-3-[(E)-3-trimethylsilylprop-1-enyl]butanedioate
CID 134980063
diethyl 2-[(Z)-3-trimethylsilylprop-2-enyl]propanedioate
CID 134981047
Diethyl 2-methyl-2-[4-(trimethylsilylmethylidene)cyclohexa-2,5-dien-1-yl]propanedioate
CID 177393185
diethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate
CID 11424982
dimethyl 2-[(2E,5Z)-5,6-bis(trimethylsilyl)hepta-2,5-dienyl]propanedioate
CID 102291835
diethyl 2-[(Z)-pent-3-en-2-yl]propanedioate
CID 240535
CID 5355900
CID 5355900
diethyl 2-[(E)-pent-3-en-2-yl]propanedioate
CID 6173380
diethyl 2-[(E)-5-trimethylsilylpent-3-en-2-yl]propanedioate
CID 10614190

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate?
The IUPAC name of diethyl 2-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate (CID 10786412) is diethyl 2-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)/C=C/CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of diethyl 2-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate?
The InChIKey is DQYFJZNTBIPMET-WYMLVPIESA-N. The full InChI is InChI=1S/C20H38O5Si/c1-9-23-18(21)17(19(22)24-10-2)16(3)14-12-11-13-15-25-26(7,8)20(4,5)6/h12,14,16-17H,9-11,13,15H2,1-8H3/b14-12+.
What are the key properties of diethyl 2-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate?
diethyl 2-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate has a molecular weight of 386.61 g/mol, XLogP of 4.72, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate is sourced from PubChem (CID 10786412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).