ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylidenehept-6-enoate

C18H34O3Si — CID 101405309

IUPACethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylidenehept-6-enoate
SMILESC=CC[C@@H](CC(C(=O)OCC)=C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-10-12-15(21-22(8,9)18(5,6)7)13-16(14(3)4)17(19)20-11-2/h10,15H,1,11-13H2,2-9H3/t15-/m0/s1
InChIKeySKQNARAOAZTEJD-HNNXBMFYSA-N
MW326.55 g/mol
LogP5.24
Rot. Bonds8

About ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylidenehept-6-enoate

ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylidenehept-6-enoate (PubChem CID 101405309) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylidenehept-6-enoate.

Molecular Properties

Compound Nameethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylidenehept-6-enoate
PubChem CID101405309
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Nameethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylidenehept-6-enoate
SMILESC=CC[C@@H](CC(C(=O)OCC)=C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-10-12-15(21-22(8,9)18(5,6)7)13-16(14(3)4)17(19)20-11-2/h10,15H,1,11-13H2,2-9H3/t15-/m0/s1
InChIKeySKQNARAOAZTEJD-HNNXBMFYSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-4-[(2R)-2-tri(propan-2-yl)silyloxyhex-5-enyl]-2H-furan-5-one
CID 11846083
ethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]cyclopentene-1-carboxylate
CID 15668718
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
CID 23642892
(2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R)-oxiran-2-yl]heptyl]-2-methyl-2H-furan-5-one
CID 24808908
(2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynon-8-enyl]-2-methyl-2H-furan-5-one
CID 24808910
[(2R,3S,4E,6R,7S,8Z)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate
CID 49836105
(9Z,11S,12R)-11-methyl-12-[(E,4S,5R)-4-methyl-5-triethylsilyloxyhex-2-en-2-yl]-1-oxacyclododec-9-en-7-yn-2-one
CID 49836212
ethyl 2-[(1Z,5E)-7-[tert-butyl(dimethyl)silyl]oxydodeca-1,5-dien-3-ynyl]cyclopentene-1-carboxylate
CID 134901468
ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate
CID 134962603
ethyl (E)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 135012716
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-enoate
CID 166449032
ethyl (5E,9E,13Z,17Z)-13-fluoro-5,9,14-trimethyl-2-propan-2-ylidene-19-trimethylsilylnonadeca-5,9,13,17-tetraenoate
CID 10672715

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylidenehept-6-enoate?
The IUPAC name of ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylidenehept-6-enoate (CID 101405309) is ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylidenehept-6-enoate.
What is the SMILES notation for ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylidenehept-6-enoate?
The canonical SMILES for ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylidenehept-6-enoate is C=CC[C@@H](CC(C(=O)OCC)=C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylidenehept-6-enoate?
The InChIKey is SKQNARAOAZTEJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-10-12-15(21-22(8,9)18(5,6)7)13-16(14(3)4)17(19)20-11-2/h10,15H,1,11-13H2,2-9H3/t15-/m0/s1.
What are the key properties of ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylidenehept-6-enoate?
ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylidenehept-6-enoate has a molecular weight of 326.55 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylidenehept-6-enoate is sourced from PubChem (CID 101405309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).