methyl (2E,4Z)-8-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-4-tributylstannylundeca-2,4,9-trienoate

C32H62O3SiSn — CID 135053764

IUPACmethyl (2E,4Z)-8-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-4-tributylstannylundeca-2,4,9-trienoate
SMILESCCCC[Sn](CCCC)(CCCC)C(=C\CCC(C=C(C)C)O[Si](C)(C)C(C)(C)C)/C(C)=C/C(=O)OC
InChIInChI=1S/C20H35O3Si.3C4H9.Sn/c1-16(2)14-18(23-24(8,9)20(4,5)6)13-11-10-12-17(3)15-19(21)22-7;3*1-3-4-2;/h10,14-15,18H,11,13H2,1-9H3;3*1,3-4H2,2H3;/b12-10?,17-15+;;;;
InChIKeyJYABYUCGGKYHAG-FAZRASSWSA-N
MW641.64 g/mol
LogP10.56
Rot. Bonds18

About methyl (2E,4Z)-8-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-4-tributylstannylundeca-2,4,9-trienoate

methyl (2E,4Z)-8-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-4-tributylstannylundeca-2,4,9-trienoate (PubChem CID 135053764) has the molecular formula C32H62O3SiSn and a molecular weight of 641.64 g/mol. Its IUPAC name is methyl (2E,4Z)-8-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-4-tributylstannylundeca-2,4,9-trienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-8-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-4-tributylstannylundeca-2,4,9-trienoate
PubChem CID135053764
Molecular FormulaC32H62O3SiSn
Molecular Weight641.64 g/mol
Exact Mass642.35
IUPAC Namemethyl (2E,4Z)-8-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-4-tributylstannylundeca-2,4,9-trienoate
SMILESCCCC[Sn](CCCC)(CCCC)C(=C\CCC(C=C(C)C)O[Si](C)(C)C(C)(C)C)/C(C)=C/C(=O)OC
InChIInChI=1S/C20H35O3Si.3C4H9.Sn/c1-16(2)14-18(23-24(8,9)20(4,5)6)13-11-10-12-17(3)15-19(21)22-7;3*1-3-4-2;/h10,14-15,18H,11,13H2,1-9H3;3*1,3-4H2,2H3;/b12-10?,17-15+;;;;
InChIKeyJYABYUCGGKYHAG-FAZRASSWSA-N
XLogP10.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.64
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z,6E)-3-[tert-butyl(dimethyl)silyl]oxy-10-cyclopropylidene-7-methyldeca-2,6-dienoate
CID 135046761
tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
CID 11824407
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,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhepta-2,6-dienoate
CID 24881280
ethyl (2E)-2-(3-prop-1-en-2-yl-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene)acetate
CID 42636867
methyl (2E,4E,9R)-9-[tert-butyl(dimethyl)silyl]oxydeca-2,4-dienoate
CID 57327615
ethyl (2E)-2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate
CID 102186021
(13s,2e,4e,9e,11e)-Ethyl 13-t-butyldimethylsilyloxy-2,4,9,11-tetradecatetraenoate
CID 129706195
methyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-2-enoate
CID 134846818
methyl (2E)-8-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethylundeca-2,9-dien-4-ynoate
CID 134969842
ethyl (2Z)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate
CID 135037463
methyl (2E,4Z,6Z,8S,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10,12-pentaenoate
CID 162396993

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-8-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-4-tributylstannylundeca-2,4,9-trienoate?
The IUPAC name of methyl (2E,4Z)-8-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-4-tributylstannylundeca-2,4,9-trienoate (CID 135053764) is methyl (2E,4Z)-8-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-4-tributylstannylundeca-2,4,9-trienoate.
What is the SMILES notation for methyl (2E,4Z)-8-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-4-tributylstannylundeca-2,4,9-trienoate?
The canonical SMILES for methyl (2E,4Z)-8-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-4-tributylstannylundeca-2,4,9-trienoate is CCCC[Sn](CCCC)(CCCC)C(=C\CCC(C=C(C)C)O[Si](C)(C)C(C)(C)C)/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (2E,4Z)-8-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-4-tributylstannylundeca-2,4,9-trienoate?
The InChIKey is JYABYUCGGKYHAG-FAZRASSWSA-N. The full InChI is InChI=1S/C20H35O3Si.3C4H9.Sn/c1-16(2)14-18(23-24(8,9)20(4,5)6)13-11-10-12-17(3)15-19(21)22-7;3*1-3-4-2;/h10,14-15,18H,11,13H2,1-9H3;3*1,3-4H2,2H3;/b12-10?,17-15+;;;;.
What are the key properties of methyl (2E,4Z)-8-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-4-tributylstannylundeca-2,4,9-trienoate?
methyl (2E,4Z)-8-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-4-tributylstannylundeca-2,4,9-trienoate has a molecular weight of 641.64 g/mol, XLogP of 10.56, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-8-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-4-tributylstannylundeca-2,4,9-trienoate is sourced from PubChem (CID 135053764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).