1,1-dibromo-3,3-diethoxy(113C)prop-1-ene

C7H12Br2O2 — CID 101491863

IUPAC1,1-dibromo-3,3-diethoxy(113C)prop-1-ene
SMILESCCOC(C=[13C](Br)Br)OCC
InChIInChI=1S/C7H12Br2O2/c1-3-10-7(11-4-2)5-6(8)9/h5,7H,3-4H2,1-2H3/i6+1
InChIKeyYLRINNVJAZFGBW-PTQBSOBMSA-N
MW288.97 g/mol
LogP3.02
Rot. Bonds5

About 1,1-dibromo-3,3-diethoxy(113C)prop-1-ene

1,1-dibromo-3,3-diethoxy(113C)prop-1-ene (PubChem CID 101491863) has the molecular formula C7H12Br2O2 and a molecular weight of 288.97 g/mol. Its IUPAC name is 1,1-dibromo-3,3-diethoxy(113C)prop-1-ene.

Molecular Properties

Compound Name1,1-dibromo-3,3-diethoxy(113C)prop-1-ene
PubChem CID101491863
Molecular FormulaC7H12Br2O2
Molecular Weight288.97 g/mol
Exact Mass286.92
IUPAC Name1,1-dibromo-3,3-diethoxy(113C)prop-1-ene
SMILESCCOC(C=[13C](Br)Br)OCC
InChIInChI=1S/C7H12Br2O2/c1-3-10-7(11-4-2)5-6(8)9/h5,7H,3-4H2,1-2H3/i6+1
InChIKeyYLRINNVJAZFGBW-PTQBSOBMSA-N
XLogP3.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.97
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Bromopropenal diethyl acetal
CID 11805934
1,3-Dibromo-4,4-dimethoxybuta-1,2-diene
CID 15399304
4-(2,2-Dibromo-1-ethoxypropoxy)buta-1,2-diene
CID 11120583
(E)-1-bromo-3,3-diethoxyprop-1-ene
CID 13513773
2-(2,2-Dibromo-1-buta-2,3-dienoxypropoxy)-2-methylpropane
CID 134993844
Lithium 1-bromo-3,3-diethoxyprop-1-ene
CID 135049840
3-[(1R)-2-bromo-1-ethoxyethoxy]prop-1-ene
CID 139266085
4,4-Diethoxybuta-1,2-diene
CID 57291206
1-(1,1-Dibromoprop-2-enoxy)ethanol
CID 154346374
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

Frequently Asked Questions

What is the IUPAC name of 1,1-dibromo-3,3-diethoxy(113C)prop-1-ene?
The IUPAC name of 1,1-dibromo-3,3-diethoxy(113C)prop-1-ene (CID 101491863) is 1,1-dibromo-3,3-diethoxy(113C)prop-1-ene.
What is the SMILES notation for 1,1-dibromo-3,3-diethoxy(113C)prop-1-ene?
The canonical SMILES for 1,1-dibromo-3,3-diethoxy(113C)prop-1-ene is CCOC(C=[13C](Br)Br)OCC.
What is the InChIKey of 1,1-dibromo-3,3-diethoxy(113C)prop-1-ene?
The InChIKey is YLRINNVJAZFGBW-PTQBSOBMSA-N. The full InChI is InChI=1S/C7H12Br2O2/c1-3-10-7(11-4-2)5-6(8)9/h5,7H,3-4H2,1-2H3/i6+1.
What are the key properties of 1,1-dibromo-3,3-diethoxy(113C)prop-1-ene?
1,1-dibromo-3,3-diethoxy(113C)prop-1-ene has a molecular weight of 288.97 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromo-3,3-diethoxy(113C)prop-1-ene is sourced from PubChem (CID 101491863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).