methyl (Z)-5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pent-2-enoate

C18H34O3Si — CID 6442729

IUPACmethyl (Z)-5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pent-2-enoate
SMILESCOC(=O)/C=C\CC[C@H]1CCCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-18(2,3)22(5,6)21-16-13-9-7-11-15(16)12-8-10-14-17(19)20-4/h10,14-16H,7-9,11-13H2,1-6H3/b14-10-/t15-,16+/m1/s1
InChIKeyJBWWINHRYASNGL-QWDMWISKSA-N
MW326.55 g/mol
LogP5.08
Rot. Bonds6

About methyl (Z)-5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pent-2-enoate

methyl (Z)-5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pent-2-enoate (PubChem CID 6442729) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is methyl (Z)-5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pent-2-enoate
PubChem CID6442729
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Namemethyl (Z)-5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pent-2-enoate
SMILESCOC(=O)/C=C\CC[C@H]1CCCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-18(2,3)22(5,6)21-16-13-9-7-11-15(16)12-8-10-14-17(19)20-4/h10,14-16H,7-9,11-13H2,1-6H3/b14-10-/t15-,16+/m1/s1
InChIKeyJBWWINHRYASNGL-QWDMWISKSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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 (Z)-5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pent-2-enoate?
The IUPAC name of methyl (Z)-5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pent-2-enoate (CID 6442729) is methyl (Z)-5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pent-2-enoate.
What is the SMILES notation for methyl (Z)-5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pent-2-enoate?
The canonical SMILES for methyl (Z)-5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pent-2-enoate is COC(=O)/C=C\CC[C@H]1CCCC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (Z)-5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pent-2-enoate?
The InChIKey is JBWWINHRYASNGL-QWDMWISKSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-18(2,3)22(5,6)21-16-13-9-7-11-15(16)12-8-10-14-17(19)20-4/h10,14-16H,7-9,11-13H2,1-6H3/b14-10-/t15-,16+/m1/s1.
What are the key properties of methyl (Z)-5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pent-2-enoate?
methyl (Z)-5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pent-2-enoate has a molecular weight of 326.55 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pent-2-enoate is sourced from PubChem (CID 6442729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).