lithium 1-bromo-3,3-diethoxyprop-1-ene

C7H12BrLiO2 — CID 135049840

IUPAClithium 1-bromo-3,3-diethoxyprop-1-ene
SMILESCCOC(/C=[C-]\Br)OCC.[Li+]
InChIInChI=1S/C7H12BrO2.Li/c1-3-9-7(5-6-8)10-4-2;/h5,7H,3-4H2,1-2H3;/q-1;+1
InChIKeyWAAUFOJZCANROJ-UHFFFAOYSA-N
MW215.02 g/mol
LogP-0.90
Rot. Bonds5

About lithium 1-bromo-3,3-diethoxyprop-1-ene

lithium 1-bromo-3,3-diethoxyprop-1-ene (PubChem CID 135049840) has the molecular formula C7H12BrLiO2 and a molecular weight of 215.02 g/mol. Its IUPAC name is lithium 1-bromo-3,3-diethoxyprop-1-ene.

Molecular Properties

Compound Namelithium 1-bromo-3,3-diethoxyprop-1-ene
PubChem CID135049840
Molecular FormulaC7H12BrLiO2
Molecular Weight215.02 g/mol
Exact Mass214.02
IUPAC Namelithium 1-bromo-3,3-diethoxyprop-1-ene
SMILESCCOC(/C=[C-]\Br)OCC.[Li+]
InChIInChI=1S/C7H12BrO2.Li/c1-3-9-7(5-6-8)10-4-2;/h5,7H,3-4H2,1-2H3;/q-1;+1
InChIKeyWAAUFOJZCANROJ-UHFFFAOYSA-N
XLogP-0.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.02
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-Bromopropenal diethyl acetal
CID 11805934
Lithium 3,3-diethoxyprop-1-ene
CID 11116123
4-(2,2-Dibromo-1-ethoxypropoxy)buta-1,2-diene
CID 11120583
(E)-1-bromo-3,3-diethoxyprop-1-ene
CID 13513773
3-[(1R)-2-bromo-1-ethoxyethoxy]prop-1-ene
CID 139266085
4,4-Diethoxybuta-1,2-diene
CID 57291206
3-(2-Bromo-1-ethoxyethoxy)-1-propene
CID 11020113
1,1-Dibromo-3,3-diethoxyprop-1-ene
CID 12253236
1-Bromo-3,3-diethoxyprop-1-ene
CID 73183692
1,1-dibromo-3,3-diethoxy(113C)prop-1-ene
CID 101491863
(Z)-1-bromo-3,3-diethoxyprop-1-ene
CID 132477929

Frequently Asked Questions

What is the IUPAC name of lithium 1-bromo-3,3-diethoxyprop-1-ene?
The IUPAC name of lithium 1-bromo-3,3-diethoxyprop-1-ene (CID 135049840) is lithium 1-bromo-3,3-diethoxyprop-1-ene.
What is the SMILES notation for lithium 1-bromo-3,3-diethoxyprop-1-ene?
The canonical SMILES for lithium 1-bromo-3,3-diethoxyprop-1-ene is CCOC(/C=[C-]\Br)OCC.[Li+].
What is the InChIKey of lithium 1-bromo-3,3-diethoxyprop-1-ene?
The InChIKey is WAAUFOJZCANROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrO2.Li/c1-3-9-7(5-6-8)10-4-2;/h5,7H,3-4H2,1-2H3;/q-1;+1.
What are the key properties of lithium 1-bromo-3,3-diethoxyprop-1-ene?
lithium 1-bromo-3,3-diethoxyprop-1-ene has a molecular weight of 215.02 g/mol, XLogP of -0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-bromo-3,3-diethoxyprop-1-ene is sourced from PubChem (CID 135049840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).