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

C20H36O6Si — CID 24938357

IUPACdimethyl 2-[(Z)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)/C(=C/CCCO[Si](C)(C)C(C)(C)C)C(C)=O
InChIInChI=1S/C20H36O6Si/c1-14(17(18(22)24-6)19(23)25-7)16(15(2)21)12-10-11-13-26-27(8,9)20(3,4)5/h12,14,17H,10-11,13H2,1-9H3/b16-12-
InChIKeyXNBOALAODMLFJA-VBKFSLOCSA-N
MW400.59 g/mol
LogP3.90
Rot. Bonds10

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

dimethyl 2-[(Z)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate (PubChem CID 24938357) has the molecular formula C20H36O6Si and a molecular weight of 400.59 g/mol. Its IUPAC name is dimethyl 2-[(Z)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate
PubChem CID24938357
Molecular FormulaC20H36O6Si
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Namedimethyl 2-[(Z)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)/C(=C/CCCO[Si](C)(C)C(C)(C)C)C(C)=O
InChIInChI=1S/C20H36O6Si/c1-14(17(18(22)24-6)19(23)25-7)16(15(2)21)12-10-11-13-26-27(8,9)20(3,4)5/h12,14,17H,10-11,13H2,1-9H3/b16-12-
InChIKeyXNBOALAODMLFJA-VBKFSLOCSA-N
XLogP3.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-7-bromooct-6-enoxy]-tert-butyl-dimethylsilane
CID 135007678
ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10826090
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate
CID 11379901
7-[tert-butyl(dimethyl)silyl]oxyheptyl acetate
CID 102305322
7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-2-en-1-ol
CID 74029317
methyl (2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-6-methylhepta-2,6-dienoate
CID 10831056
(4R)-8-[tert-butyl(dimethyl)silyl]oxy-4-methyloctan-2-one
CID 11380277
2-amino-5-[tert-butyl(dimethyl)silyl]oxypentanoic acid
CID 175131179
3-[tert-butyl(dimethyl)silyl]oxypropane-1-sulfonamide
CID 153437849
tert-butyl-[(E)-hex-4-enoxy]-dimethylsilane
CID 15936622
5-[tert-butyl(dimethyl)silyl]oxypentane-2,3-dione
CID 59850474
acetic acid;6-[tert-butyl(dimethyl)silyl]oxyhexan-1-ol
CID 71376160

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(Z)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate (CID 24938357) is dimethyl 2-[(Z)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(Z)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate is COC(=O)C(C(=O)OC)C(C)/C(=C/CCCO[Si](C)(C)C(C)(C)C)C(C)=O.
What is the InChIKey of dimethyl 2-[(Z)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate?
The InChIKey is XNBOALAODMLFJA-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H36O6Si/c1-14(17(18(22)24-6)19(23)25-7)16(15(2)21)12-10-11-13-26-27(8,9)20(3,4)5/h12,14,17H,10-11,13H2,1-9H3/b16-12-.
What are the key properties of dimethyl 2-[(Z)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate?
dimethyl 2-[(Z)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate has a molecular weight of 400.59 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate is sourced from PubChem (CID 24938357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).