tert-butyl-[(3S,4S,5Z)-2-ethoxy-6-iodo-4-methylhepta-1,5-dien-3-yl]oxy-dimethylsilane

C16H31IO2Si — CID 86588744

IUPACtert-butyl-[(3S,4S,5Z)-2-ethoxy-6-iodo-4-methylhepta-1,5-dien-3-yl]oxy-dimethylsilane
SMILESC=C(OCC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)I
InChIInChI=1S/C16H31IO2Si/c1-10-18-14(4)15(12(2)11-13(3)17)19-20(8,9)16(5,6)7/h11-12,15H,4,10H2,1-3,5-9H3/b13-11-/t12-,15-/m0/s1
InChIKeyFSMDVHSQVFUYRM-AYTLTXPASA-N
MW410.41 g/mol
LogP5.90
Rot. Bonds7

About tert-butyl-[(3S,4S,5Z)-2-ethoxy-6-iodo-4-methylhepta-1,5-dien-3-yl]oxy-dimethylsilane

tert-butyl-[(3S,4S,5Z)-2-ethoxy-6-iodo-4-methylhepta-1,5-dien-3-yl]oxy-dimethylsilane (PubChem CID 86588744) has the molecular formula C16H31IO2Si and a molecular weight of 410.41 g/mol. Its IUPAC name is tert-butyl-[(3S,4S,5Z)-2-ethoxy-6-iodo-4-methylhepta-1,5-dien-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3S,4S,5Z)-2-ethoxy-6-iodo-4-methylhepta-1,5-dien-3-yl]oxy-dimethylsilane
PubChem CID86588744
Molecular FormulaC16H31IO2Si
Molecular Weight410.41 g/mol
Exact Mass410.11
IUPAC Nametert-butyl-[(3S,4S,5Z)-2-ethoxy-6-iodo-4-methylhepta-1,5-dien-3-yl]oxy-dimethylsilane
SMILESC=C(OCC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)I
InChIInChI=1S/C16H31IO2Si/c1-10-18-14(4)15(12(2)11-13(3)17)19-20(8,9)16(5,6)7/h11-12,15H,4,10H2,1-3,5-9H3/b13-11-/t12-,15-/m0/s1
InChIKeyFSMDVHSQVFUYRM-AYTLTXPASA-N
XLogP5.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.41
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,4S,5Z)-2-ethoxy-6-iodo-4-methylhepta-1,5-dien-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3S,4S,5Z)-2-ethoxy-6-iodo-4-methylhepta-1,5-dien-3-yl]oxy-dimethylsilane (CID 86588744) is tert-butyl-[(3S,4S,5Z)-2-ethoxy-6-iodo-4-methylhepta-1,5-dien-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3S,4S,5Z)-2-ethoxy-6-iodo-4-methylhepta-1,5-dien-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3S,4S,5Z)-2-ethoxy-6-iodo-4-methylhepta-1,5-dien-3-yl]oxy-dimethylsilane is C=C(OCC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)I.
What is the InChIKey of tert-butyl-[(3S,4S,5Z)-2-ethoxy-6-iodo-4-methylhepta-1,5-dien-3-yl]oxy-dimethylsilane?
The InChIKey is FSMDVHSQVFUYRM-AYTLTXPASA-N. The full InChI is InChI=1S/C16H31IO2Si/c1-10-18-14(4)15(12(2)11-13(3)17)19-20(8,9)16(5,6)7/h11-12,15H,4,10H2,1-3,5-9H3/b13-11-/t12-,15-/m0/s1.
What are the key properties of tert-butyl-[(3S,4S,5Z)-2-ethoxy-6-iodo-4-methylhepta-1,5-dien-3-yl]oxy-dimethylsilane?
tert-butyl-[(3S,4S,5Z)-2-ethoxy-6-iodo-4-methylhepta-1,5-dien-3-yl]oxy-dimethylsilane has a molecular weight of 410.41 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S,4S,5Z)-2-ethoxy-6-iodo-4-methylhepta-1,5-dien-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 86588744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).