ethyl (E)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate

C22H43IO3SiSn — CID 135074517

IUPACethyl (E)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate
SMILESC/C=C(/I)CCC(C(=O)OCC)/C(=C/CCO[Si](C)(C)C(C)(C)C)[Sn](C)(C)C
InChIInChI=1S/C19H34IO3Si.3CH3.Sn/c1-8-17(20)14-13-16(18(21)22-9-2)12-10-11-15-23-24(6,7)19(3,4)5;;;;/h8,10,16H,9,11,13-15H2,1-7H3;3*1H3;/b12-10?,17-8+;;;;
InChIKeyQFTSBBIJQBYVEN-HSBKHSIISA-N
MW629.28 g/mol
LogP7.50
Rot. Bonds11

About ethyl (E)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate

ethyl (E)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate (PubChem CID 135074517) has the molecular formula C22H43IO3SiSn and a molecular weight of 629.28 g/mol. Its IUPAC name is ethyl (E)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate
PubChem CID135074517
Molecular FormulaC22H43IO3SiSn
Molecular Weight629.28 g/mol
Exact Mass630.10
IUPAC Nameethyl (E)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate
SMILESC/C=C(/I)CCC(C(=O)OCC)/C(=C/CCO[Si](C)(C)C(C)(C)C)[Sn](C)(C)C
InChIInChI=1S/C19H34IO3Si.3CH3.Sn/c1-8-17(20)14-13-16(18(21)22-9-2)12-10-11-15-23-24(6,7)19(3,4)5;;;;/h8,10,16H,9,11,13-15H2,1-7H3;3*1H3;/b12-10?,17-8+;;;;
InChIKeyQFTSBBIJQBYVEN-HSBKHSIISA-N
XLogP7.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.28
LogP ≤ 57.50
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate
CID 131668139
ethyl (E)-5-iodo-2-[(E)-1-trimethylstannylprop-1-enyl]hept-5-enoate
CID 14952154
ethyl (Z)-5-iodo-2-[(E)-1-trimethylstannylprop-1-enyl]hept-5-enoate
CID 14952155
ethyl (Z)-5-iodo-2-[(Z)-1-trimethylstannylprop-1-enyl]hept-5-enoate
CID 14952157
tert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate
CID 42600669
ethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate
CID 125295114
ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-4-enoate
CID 140693491
Ethyl 7-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-4-enoate
CID 173603628
methyl (Z)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate
CID 11093313
ethyl (E)-5-iodo-2-[(Z)-1-trimethylstannylprop-1-enyl]hept-5-enoate
CID 14952156
(2S,3R,4Z)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3,5-dimethyl-2,3,6,7-tetrahydrooxocin-8-one
CID 23247712
ethyl (4E,7E)-10-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyldeca-4,7-dienoate
CID 101013086

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate?
The IUPAC name of ethyl (E)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate (CID 135074517) is ethyl (E)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate.
What is the SMILES notation for ethyl (E)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate?
The canonical SMILES for ethyl (E)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate is C/C=C(/I)CCC(C(=O)OCC)/C(=C/CCO[Si](C)(C)C(C)(C)C)[Sn](C)(C)C.
What is the InChIKey of ethyl (E)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate?
The InChIKey is QFTSBBIJQBYVEN-HSBKHSIISA-N. The full InChI is InChI=1S/C19H34IO3Si.3CH3.Sn/c1-8-17(20)14-13-16(18(21)22-9-2)12-10-11-15-23-24(6,7)19(3,4)5;;;;/h8,10,16H,9,11,13-15H2,1-7H3;3*1H3;/b12-10?,17-8+;;;;.
What are the key properties of ethyl (E)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate?
ethyl (E)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate has a molecular weight of 629.28 g/mol, XLogP of 7.50, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate is sourced from PubChem (CID 135074517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).