bromo-[(2E)-2-ethoxypenta-2,4-dienylidene]thallane

C7H10BrOTl — CID 163658873

IUPACbromo-[(2E)-2-ethoxypenta-2,4-dienylidene]thallane
SMILESC=C/C=C(\C=[Tl]\Br)OCC
InChIInChI=1S/C7H10O.BrH.Tl/c1-4-6-7(3)8-5-2;;/h3-4,6H,1,5H2,2H3;1H;/q;;+1/p-1/b7-6+;;
InChIKeyISQRUJDFAUWYLM-KMXZHCNGSA-M
MW394.44 g/mol
LogP1.91
Rot. Bonds4

About bromo-[(2E)-2-ethoxypenta-2,4-dienylidene]thallane

bromo-[(2E)-2-ethoxypenta-2,4-dienylidene]thallane (PubChem CID 163658873) has the molecular formula C7H10BrOTl and a molecular weight of 394.44 g/mol. Its IUPAC name is bromo-[(2E)-2-ethoxypenta-2,4-dienylidene]thallane.

Molecular Properties

Compound Namebromo-[(2E)-2-ethoxypenta-2,4-dienylidene]thallane
PubChem CID163658873
Molecular FormulaC7H10BrOTl
Molecular Weight394.44 g/mol
Exact Mass393.97
IUPAC Namebromo-[(2E)-2-ethoxypenta-2,4-dienylidene]thallane
SMILESC=C/C=C(\C=[Tl]\Br)OCC
InChIInChI=1S/C7H10O.BrH.Tl/c1-4-6-7(3)8-5-2;;/h3-4,6H,1,5H2,2H3;1H;/q;;+1/p-1/b7-6+;;
InChIKeyISQRUJDFAUWYLM-KMXZHCNGSA-M
XLogP1.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1-diethoxybuta-1,3-diene
CID 19609197
(3E,5E)-4-ethoxy-5-methoxyocta-1,3,5,7-tetraene
CID 143496592
(3Z)-4-ethoxy-5-methylhexa-1,3-diene
CID 166091166
2,3-dihydro-1,4-benzodioxine;ethane;(3E)-3-ethoxyhexa-1,3,5-triene
CID 142846432
2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134895348
(3E,5Z)-4-ethoxy-5-ethylideneocta-1,3-diene
CID 143486696
(3E,5Z)-4-ethoxy-5-propan-2-ylhepta-1,3,5-triene
CID 144527546
(3Z,5E)-5-ethoxy-3-methylhepta-1,3,5-triene
CID 131995054
[(1E)-1-ethoxybuta-1,3-dienyl]benzene
CID 10487466
ethyl (4Z)-4-methoxyhepta-4,6-dienoate
CID 13483537
ethyl (3E)-2-methoxyimino-3-methylhexa-3,5-dienoate
CID 88661522
(2E)-penta-2,4-dien-2-amine;propane
CID 143277472

Frequently Asked Questions

What is the IUPAC name of bromo-[(2E)-2-ethoxypenta-2,4-dienylidene]thallane?
The IUPAC name of bromo-[(2E)-2-ethoxypenta-2,4-dienylidene]thallane (CID 163658873) is bromo-[(2E)-2-ethoxypenta-2,4-dienylidene]thallane.
What is the SMILES notation for bromo-[(2E)-2-ethoxypenta-2,4-dienylidene]thallane?
The canonical SMILES for bromo-[(2E)-2-ethoxypenta-2,4-dienylidene]thallane is C=C/C=C(\C=[Tl]\Br)OCC.
What is the InChIKey of bromo-[(2E)-2-ethoxypenta-2,4-dienylidene]thallane?
The InChIKey is ISQRUJDFAUWYLM-KMXZHCNGSA-M. The full InChI is InChI=1S/C7H10O.BrH.Tl/c1-4-6-7(3)8-5-2;;/h3-4,6H,1,5H2,2H3;1H;/q;;+1/p-1/b7-6+;;.
What are the key properties of bromo-[(2E)-2-ethoxypenta-2,4-dienylidene]thallane?
bromo-[(2E)-2-ethoxypenta-2,4-dienylidene]thallane has a molecular weight of 394.44 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[(2E)-2-ethoxypenta-2,4-dienylidene]thallane is sourced from PubChem (CID 163658873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).