ethyl (E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoate

C20H36O3Si — CID 140866958

IUPACethyl (E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoate
SMILESCCOC(=O)C#C/C=C(\C)C[C@H](C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C20H36O3Si/c1-10-22-20(21)13-11-12-18(8)14-19(9)23-24(15(2)3,16(4)5)17(6)7/h12,15-17,19H,10,14H2,1-9H3/b18-12+/t19-/m0/s1
InChIKeyPUNDWFYBPSYWKT-GQEMFKIVSA-N
MW352.59 g/mol
LogP5.47
Rot. Bonds8

About ethyl (E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoate

ethyl (E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoate (PubChem CID 140866958) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is ethyl (E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoate.

Molecular Properties

Compound Nameethyl (E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoate
PubChem CID140866958
Molecular FormulaC20H36O3Si
Molecular Weight352.59 g/mol
Exact Mass352.24
IUPAC Nameethyl (E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoate
SMILESCCOC(=O)C#C/C=C(\C)C[C@H](C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C20H36O3Si/c1-10-22-20(21)13-11-12-18(8)14-19(9)23-24(15(2)3,16(4)5)17(6)7/h12,15-17,19H,10,14H2,1-9H3/b18-12+/t19-/m0/s1
InChIKeyPUNDWFYBPSYWKT-GQEMFKIVSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyloct-4-en-2-ynoic acid
CID 10924033
ethyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-4-methylnon-7-en-2-ynoate
CID 11034701
methyl (7E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyltrideca-7,11-dien-2-ynoate
CID 100991014
Ethyl 4-[tert-butyl(dimethyl)silyl]oxy-8-methylnon-7-en-2-ynoate
CID 101012127
[(E)-9-[tert-butyl(dimethyl)silyl]oxy-7-methylidenenon-5-enyl] acetate
CID 102216395
[(4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-1-en-5-yn-4-yl] but-2-ynoate
CID 134834140
ethyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxydec-3-en-5-ynoate
CID 134887280
[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-tributylstannylhex-4-en-2-yl] acetate
CID 134947536
[(3Z)-8-methyl-4-(trimethylsilylmethyl)nona-3,7-dienyl] 2,2-dimethylpropanoate
CID 10947317
(E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoic acid
CID 58902908
5-Methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoic acid
CID 72458072
(7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoic acid
CID 91218731

Frequently Asked Questions

What is the IUPAC name of ethyl (E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoate?
The IUPAC name of ethyl (E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoate (CID 140866958) is ethyl (E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoate.
What is the SMILES notation for ethyl (E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoate?
The canonical SMILES for ethyl (E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoate is CCOC(=O)C#C/C=C(\C)C[C@H](C)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of ethyl (E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoate?
The InChIKey is PUNDWFYBPSYWKT-GQEMFKIVSA-N. The full InChI is InChI=1S/C20H36O3Si/c1-10-22-20(21)13-11-12-18(8)14-19(9)23-24(15(2)3,16(4)5)17(6)7/h12,15-17,19H,10,14H2,1-9H3/b18-12+/t19-/m0/s1.
What are the key properties of ethyl (E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoate?
ethyl (E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoate has a molecular weight of 352.59 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoate is sourced from PubChem (CID 140866958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).