methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate

C18H34O3Si — CID 6442718

IUPACmethyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/C[C@H]1CCCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-14(17(19)20-5)12-13-15-10-8-9-11-16(15)21-22(6,7)18(2,3)4/h12,15-16H,8-11,13H2,1-7H3/b14-12+/t15-,16+/m1/s1
InChIKeyDQDSZMXJOVBLGH-VSFMZDRDSA-N
MW326.55 g/mol
LogP5.08
Rot. Bonds5

About methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate

methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate (PubChem CID 6442718) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate
PubChem CID6442718
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Namemethyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/C[C@H]1CCCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-14(17(19)20-5)12-13-15-10-8-9-11-16(15)21-22(6,7)18(2,3)4/h12,15-16H,8-11,13H2,1-7H3/b14-12+/t15-,16+/m1/s1
InChIKeyDQDSZMXJOVBLGH-VSFMZDRDSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 55.08
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate (CID 6442718) is methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate is COC(=O)/C(C)=C/C[C@H]1CCCC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate?
The InChIKey is DQDSZMXJOVBLGH-VSFMZDRDSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-14(17(19)20-5)12-13-15-10-8-9-11-16(15)21-22(6,7)18(2,3)4/h12,15-16H,8-11,13H2,1-7H3/b14-12+/t15-,16+/m1/s1.
What are the key properties of methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate?
methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate has a molecular weight of 326.55 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate is sourced from PubChem (CID 6442718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).