dimethyl 2-[(E)-4-acetyloxy-2-[tert-butyl(dimethyl)silyl]but-2-enyl]propanedioate

C17H30O6Si — CID 10959295

IUPACdimethyl 2-[(E)-4-acetyloxy-2-[tert-butyl(dimethyl)silyl]but-2-enyl]propanedioate
SMILESCOC(=O)C(C/C(=C\COC(C)=O)[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C17H30O6Si/c1-12(18)23-10-9-13(24(7,8)17(2,3)4)11-14(15(19)21-5)16(20)22-6/h9,14H,10-11H2,1-8H3/b13-9+
InChIKeyKASMBDCYNFVYNY-UKTHLTGXSA-N
MW358.51 g/mol
LogP2.88
Rot. Bonds7

About dimethyl 2-[(E)-4-acetyloxy-2-[tert-butyl(dimethyl)silyl]but-2-enyl]propanedioate

dimethyl 2-[(E)-4-acetyloxy-2-[tert-butyl(dimethyl)silyl]but-2-enyl]propanedioate (PubChem CID 10959295) has the molecular formula C17H30O6Si and a molecular weight of 358.51 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-acetyloxy-2-[tert-butyl(dimethyl)silyl]but-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-acetyloxy-2-[tert-butyl(dimethyl)silyl]but-2-enyl]propanedioate
PubChem CID10959295
Molecular FormulaC17H30O6Si
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Namedimethyl 2-[(E)-4-acetyloxy-2-[tert-butyl(dimethyl)silyl]but-2-enyl]propanedioate
SMILESCOC(=O)C(C/C(=C\COC(C)=O)[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C17H30O6Si/c1-12(18)23-10-9-13(24(7,8)17(2,3)4)11-14(15(19)21-5)16(20)22-6/h9,14H,10-11H2,1-8H3/b13-9+
InChIKeyKASMBDCYNFVYNY-UKTHLTGXSA-N
XLogP2.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate
CID 138976074
diethyl 2-[(E)-4-acetyloxybut-2-enyl]propanedioate
CID 10707312
bis(prop-2-enyl) 2-[(E)-pent-2-enyl]propanedioate
CID 129245044
Bis(prop-2-enyl) 2-pent-2-enylpropanedioate
CID 140792636
dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]propanedioate
CID 10015362
diethyl 2-[(E)-5-trimethylsilylpent-3-en-2-yl]propanedioate
CID 10614190
diethyl 2-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate
CID 10786412
dimethyl 2-[(2E)-4-(acetyloxy)-2-butenyl]malonate
CID 10800310
dimethyl 2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]propanedioate
CID 10871666
dimethyl 2-[(E)-4-acetyloxy-2-triethylsilylbut-2-enyl]propanedioate
CID 10882868
dimethyl 2-[(E)-4-hydroxy-2-triethylsilylbut-2-enyl]propanedioate
CID 10980034
dimethyl 2-[(E)-4-methoxycarbonyloxy-2-triethylsilylbut-2-enyl]propanedioate
CID 10992391

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-acetyloxy-2-[tert-butyl(dimethyl)silyl]but-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-acetyloxy-2-[tert-butyl(dimethyl)silyl]but-2-enyl]propanedioate (CID 10959295) is dimethyl 2-[(E)-4-acetyloxy-2-[tert-butyl(dimethyl)silyl]but-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-acetyloxy-2-[tert-butyl(dimethyl)silyl]but-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-acetyloxy-2-[tert-butyl(dimethyl)silyl]but-2-enyl]propanedioate is COC(=O)C(C/C(=C\COC(C)=O)[Si](C)(C)C(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-acetyloxy-2-[tert-butyl(dimethyl)silyl]but-2-enyl]propanedioate?
The InChIKey is KASMBDCYNFVYNY-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H30O6Si/c1-12(18)23-10-9-13(24(7,8)17(2,3)4)11-14(15(19)21-5)16(20)22-6/h9,14H,10-11H2,1-8H3/b13-9+.
What are the key properties of dimethyl 2-[(E)-4-acetyloxy-2-[tert-butyl(dimethyl)silyl]but-2-enyl]propanedioate?
dimethyl 2-[(E)-4-acetyloxy-2-[tert-butyl(dimethyl)silyl]but-2-enyl]propanedioate has a molecular weight of 358.51 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-acetyloxy-2-[tert-butyl(dimethyl)silyl]but-2-enyl]propanedioate is sourced from PubChem (CID 10959295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).