methyl (E)-3-[2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]but-2-enoate

C17H30O3Si — CID 10828791

IUPACmethyl (E)-3-[2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)C1CCCC=C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O3Si/c1-13(12-16(18)19-5)14-10-8-9-11-15(14)20-21(6,7)17(2,3)4/h11-12,14H,8-10H2,1-7H3/b13-12+
InChIKeyUJCBBTKNTUYZDZ-OUKQBFOZSA-N
MW310.51 g/mol
LogP4.81
Rot. Bonds4

About methyl (E)-3-[2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]but-2-enoate

methyl (E)-3-[2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]but-2-enoate (PubChem CID 10828791) has the molecular formula C17H30O3Si and a molecular weight of 310.51 g/mol. Its IUPAC name is methyl (E)-3-[2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]but-2-enoate
PubChem CID10828791
Molecular FormulaC17H30O3Si
Molecular Weight310.51 g/mol
Exact Mass310.20
IUPAC Namemethyl (E)-3-[2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)C1CCCC=C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O3Si/c1-13(12-16(18)19-5)14-10-8-9-11-15(14)20-21(6,7)17(2,3)4/h11-12,14H,8-10H2,1-7H3/b13-12+
InChIKeyUJCBBTKNTUYZDZ-OUKQBFOZSA-N
XLogP4.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]-2,3-dihydropyran-6-one
CID 10926661
methyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-(4-methylpent-3-enyl)cyclohept-3-en-1-ylidene]acetate
CID 100991017
ethyl (2Z)-2-[(2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-prop-1-en-2-ylcyclopentylidene]acetate
CID 101012135
Ethyl (2e,5s)-7-{[t-butyl(dimethyl)silyloxy]-methyl}-5-methylocta-2,7-dienoate
CID 129756222
methyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-cyclohexyl-3-methylpent-2-enoate
CID 134943935
methyl (Z,6S)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloct-2-enoate
CID 135035689
methyl (E,6S)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloct-2-enoate
CID 135036326
[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexen-1-yl]methyl acetate
CID 22854365
Ethyl 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylprop-2-enoate
CID 54522680
ethyl (2Z)-2-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexylidene]acetate
CID 58370690
methyl (2Z)-2-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexylidene]acetate
CID 58446628
methyl 2-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexylidene]acetate
CID 66935984

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]but-2-enoate?
The IUPAC name of methyl (E)-3-[2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]but-2-enoate (CID 10828791) is methyl (E)-3-[2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]but-2-enoate is COC(=O)/C=C(\C)C1CCCC=C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-3-[2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]but-2-enoate?
The InChIKey is UJCBBTKNTUYZDZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H30O3Si/c1-13(12-16(18)19-5)14-10-8-9-11-15(14)20-21(6,7)17(2,3)4/h11-12,14H,8-10H2,1-7H3/b13-12+.
What are the key properties of methyl (E)-3-[2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]but-2-enoate?
methyl (E)-3-[2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]but-2-enoate has a molecular weight of 310.51 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]but-2-enoate is sourced from PubChem (CID 10828791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).