ethyl (2E,4E)-6,6-dimethyl-8-tri(propan-2-yl)silyloxyocta-2,4-dienoate

C21H40O3Si — CID 10904689

IUPACethyl (2E,4E)-6,6-dimethyl-8-tri(propan-2-yl)silyloxyocta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/C(C)(C)CCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H40O3Si/c1-10-23-20(22)13-11-12-14-21(8,9)15-16-24-25(17(2)3,18(4)5)19(6)7/h11-14,17-19H,10,15-16H2,1-9H3/b13-11+,14-12+
InChIKeySPYOXGYXHKDZQA-PHEQNACWSA-N
MW368.63 g/mol
LogP6.27
Rot. Bonds11

About ethyl (2E,4E)-6,6-dimethyl-8-tri(propan-2-yl)silyloxyocta-2,4-dienoate

ethyl (2E,4E)-6,6-dimethyl-8-tri(propan-2-yl)silyloxyocta-2,4-dienoate (PubChem CID 10904689) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is ethyl (2E,4E)-6,6-dimethyl-8-tri(propan-2-yl)silyloxyocta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-6,6-dimethyl-8-tri(propan-2-yl)silyloxyocta-2,4-dienoate
PubChem CID10904689
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Nameethyl (2E,4E)-6,6-dimethyl-8-tri(propan-2-yl)silyloxyocta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/C(C)(C)CCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H40O3Si/c1-10-23-20(22)13-11-12-14-21(8,9)15-16-24-25(17(2)3,18(4)5)19(6)7/h11-14,17-19H,10,15-16H2,1-9H3/b13-11+,14-12+
InChIKeySPYOXGYXHKDZQA-PHEQNACWSA-N
XLogP6.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 56.27
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-ethyl 6-(tert-butyldimethylsilyloxy)hex-2-enoate
CID 10826090
tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
CID 11824407
ethyl (E,4S)-5,5-dimethyl-4-triethylsilyloxyhex-2-enoate
CID 5468978
ethyl (E,4R)-4-tri(propan-2-yl)silyloxyhex-2-enoate
CID 5468979
ethyl (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxyhepta-2,4-dienoate
CID 11150309
ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 11197810
ethyl (2E,4E,6E,8E,10E,12E,14E,16S)-17-[tert-butyl(dimethyl)silyl]oxy-16-methylheptadeca-2,4,6,8,10,12,14-heptaenoate
CID 11396255
ethyl (2E)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate
CID 12000508
ethyl (2E,7Z)-5,5-dimethyl-10-trimethylsilyldeca-2,7-dienoate
CID 14617539
methyl (2E,4E,9R)-9-[tert-butyl(dimethyl)silyl]oxydeca-2,4-dienoate
CID 57327615
methyl (2E,4E,6E,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxytrideca-2,4,6,8,10-pentaenoate
CID 101181428
methyl (2E,4E,6E,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyltrideca-2,4,6,8,10-pentaenoate
CID 101181430

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-6,6-dimethyl-8-tri(propan-2-yl)silyloxyocta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-6,6-dimethyl-8-tri(propan-2-yl)silyloxyocta-2,4-dienoate (CID 10904689) is ethyl (2E,4E)-6,6-dimethyl-8-tri(propan-2-yl)silyloxyocta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-6,6-dimethyl-8-tri(propan-2-yl)silyloxyocta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-6,6-dimethyl-8-tri(propan-2-yl)silyloxyocta-2,4-dienoate is CCOC(=O)/C=C/C=C/C(C)(C)CCO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of ethyl (2E,4E)-6,6-dimethyl-8-tri(propan-2-yl)silyloxyocta-2,4-dienoate?
The InChIKey is SPYOXGYXHKDZQA-PHEQNACWSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-10-23-20(22)13-11-12-14-21(8,9)15-16-24-25(17(2)3,18(4)5)19(6)7/h11-14,17-19H,10,15-16H2,1-9H3/b13-11+,14-12+.
What are the key properties of ethyl (2E,4E)-6,6-dimethyl-8-tri(propan-2-yl)silyloxyocta-2,4-dienoate?
ethyl (2E,4E)-6,6-dimethyl-8-tri(propan-2-yl)silyloxyocta-2,4-dienoate has a molecular weight of 368.63 g/mol, XLogP of 6.27, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-6,6-dimethyl-8-tri(propan-2-yl)silyloxyocta-2,4-dienoate is sourced from PubChem (CID 10904689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).