ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-oxoocta-2,4-dienoate

C16H28O4Si — CID 101375474

IUPACethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-oxoocta-2,4-dienoate
SMILESCCOC(=O)/C=C\C=C\C[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O4Si/c1-7-19-15(18)12-10-8-9-11-14(13-17)20-21(5,6)16(2,3)4/h8-10,12-14H,7,11H2,1-6H3/b9-8+,12-10-/t14-/m0/s1
InChIKeyOCODUYFBXPUUOR-WQGVRQANSA-N
MW312.48 g/mol
LogP3.64
Rot. Bonds8

About ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-oxoocta-2,4-dienoate

ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-oxoocta-2,4-dienoate (PubChem CID 101375474) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-oxoocta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-oxoocta-2,4-dienoate
PubChem CID101375474
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Nameethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-oxoocta-2,4-dienoate
SMILESCCOC(=O)/C=C\C=C\C[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O4Si/c1-7-19-15(18)12-10-8-9-11-14(13-17)20-21(5,6)16(2,3)4/h8-10,12-14H,7,11H2,1-6H3/b9-8+,12-10-/t14-/m0/s1
InChIKeyOCODUYFBXPUUOR-WQGVRQANSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-oxodeca-2,4,8-trienoate
CID 11186803
methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enoate
CID 46189512
ethyl (2Z,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate
CID 135053320
Octa-2,4-dienoic acid, 7-(t-butyldimethylsilyloxy-, methyl ester
CID 5366636
2-Hexenoic acid, 5-[5-(t-butyldimethylsilyloxy)-2-hexenoyloxy]-, methyl ester
CID 5373595
dimethyl (Z)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl]but-2-enedioate
CID 58409710
ethyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,4-dienoate
CID 89574516
ethyl (2E,4E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,4-dienoate
CID 89574527
ethyl (2E,5S,6E)-5-[tert-butyl(dimethyl)silyl]oxyocta-2,6-dienoate
CID 89952742
ethyl (2E,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxyocta-2,6-dienoate
CID 89952743
ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,4-dienoate
CID 123571132
ethyl (E,4R,5R)-4-methyl-6-oxo-5-tri(propan-2-yl)silyloxyhept-2-enoate
CID 140220369

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-oxoocta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-oxoocta-2,4-dienoate (CID 101375474) is ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-oxoocta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-oxoocta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-oxoocta-2,4-dienoate is CCOC(=O)/C=C\C=C\C[C@@H](C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-oxoocta-2,4-dienoate?
The InChIKey is OCODUYFBXPUUOR-WQGVRQANSA-N. The full InChI is InChI=1S/C16H28O4Si/c1-7-19-15(18)12-10-8-9-11-14(13-17)20-21(5,6)16(2,3)4/h8-10,12-14H,7,11H2,1-6H3/b9-8+,12-10-/t14-/m0/s1.
What are the key properties of ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-oxoocta-2,4-dienoate?
ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-oxoocta-2,4-dienoate has a molecular weight of 312.48 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-oxoocta-2,4-dienoate is sourced from PubChem (CID 101375474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).