tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate

C22H40O3Si — CID 85342207

IUPACtert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate
SMILESCC=C(C=C(C)C=CCCCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H40O3Si/c1-11-19(20(23)25-21(3,4)5)17-18(2)15-13-12-14-16-24-26(9,10)22(6,7)8/h11,13,15,17H,12,14,16H2,1-10H3
InChIKeyOXYHIJMVVYIFSN-UHFFFAOYSA-N
MW380.65 g/mol
LogP6.58
Rot. Bonds8

About tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate

tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate (PubChem CID 85342207) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate.

Molecular Properties

Compound Nametert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate
PubChem CID85342207
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Nametert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate
SMILESCC=C(C=C(C)C=CCCCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H40O3Si/c1-11-19(20(23)25-21(3,4)5)17-18(2)15-13-12-14-16-24-26(9,10)22(6,7)8/h11,13,15,17H,12,14,16H2,1-10H3
InChIKeyOXYHIJMVVYIFSN-UHFFFAOYSA-N
XLogP6.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
[(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
(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 (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
CID 71546755
ethyl (E,4R)-4-tri(propan-2-yl)silyloxyhex-2-enoate
CID 5468979
methyl (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxyhepta-2,4-dienoate
CID 11043847
ethyl (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxyhepta-2,4-dienoate
CID 11150309
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
methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate
CID 11983945
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate?
The IUPAC name of tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate (CID 85342207) is tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate.
What is the SMILES notation for tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate?
The canonical SMILES for tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate is CC=C(C=C(C)C=CCCCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate?
The InChIKey is OXYHIJMVVYIFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-11-19(20(23)25-21(3,4)5)17-18(2)15-13-12-14-16-24-26(9,10)22(6,7)8/h11,13,15,17H,12,14,16H2,1-10H3.
What are the key properties of tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate?
tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate has a molecular weight of 380.65 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate is sourced from PubChem (CID 85342207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).