ethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienoate

C16H30O4Si — CID 101202965

IUPACethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/[C@@H](CO[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C16H30O4Si/c1-8-19-15(17)12-10-9-11-14(18-5)13-20-21(6,7)16(2,3)4/h9-12,14H,8,13H2,1-7H3/b11-9+,12-10+/t14-/m0/s1
InChIKeyDGLHTRFVRVKSOH-VKUXBCGMSA-N
MW314.50 g/mol
LogP3.70
Rot. Bonds8

About ethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienoate

ethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienoate (PubChem CID 101202965) has the molecular formula C16H30O4Si and a molecular weight of 314.50 g/mol. Its IUPAC name is ethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienoate
PubChem CID101202965
Molecular FormulaC16H30O4Si
Molecular Weight314.50 g/mol
Exact Mass314.19
IUPAC Nameethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/[C@@H](CO[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C16H30O4Si/c1-8-19-15(17)12-10-9-11-14(18-5)13-20-21(6,7)16(2,3)4/h9-12,14H,8,13H2,1-7H3/b11-9+,12-10+/t14-/m0/s1
InChIKeyDGLHTRFVRVKSOH-VKUXBCGMSA-N
XLogP3.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienoate with MolForge

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Related Compounds

(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-2H-furan-5-one
CID 10538149
ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 5468981
Fur020
CID 9992141
ethyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-oxodeca-2,4,8-trienoate
CID 11186803
methyl (E)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 13838010
methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 13838011
methyl (Z)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 134907379
[(2Z,4E,8Z)-1-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-6-yl] acetate
CID 134946270
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10084653
2(5H)-Furanone, 5-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-, (S)-
CID 11042497
ethyl (E,4R)-4-tri(propan-2-yl)silyloxyhex-2-enoate
CID 5468979
(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2H-furan-5-one
CID 15403702

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienoate (CID 101202965) is ethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienoate is CCOC(=O)/C=C/C=C/[C@@H](CO[Si](C)(C)C(C)(C)C)OC.
What is the InChIKey of ethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienoate?
The InChIKey is DGLHTRFVRVKSOH-VKUXBCGMSA-N. The full InChI is InChI=1S/C16H30O4Si/c1-8-19-15(17)12-10-9-11-14(18-5)13-20-21(6,7)16(2,3)4/h9-12,14H,8,13H2,1-7H3/b11-9+,12-10+/t14-/m0/s1.
What are the key properties of ethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienoate?
ethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienoate has a molecular weight of 314.50 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienoate is sourced from PubChem (CID 101202965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).