4-(2,2-dibromo-1-ethoxypropoxy)buta-1,2-diene

C9H14Br2O2 — CID 11120583

IUPAC4-(2,2-dibromo-1-ethoxypropoxy)buta-1,2-diene
SMILESC=C=CCOC(OCC)C(C)(Br)Br
InChIInChI=1S/C9H14Br2O2/c1-4-6-7-13-8(12-5-2)9(3,10)11/h6,8H,1,5,7H2,2-3H3
InChIKeyOKNPOHQTDXBBDE-UHFFFAOYSA-N
MW314.02 g/mol
LogP3.21
Rot. Bonds6

About 4-(2,2-dibromo-1-ethoxypropoxy)buta-1,2-diene

4-(2,2-dibromo-1-ethoxypropoxy)buta-1,2-diene (PubChem CID 11120583) has the molecular formula C9H14Br2O2 and a molecular weight of 314.02 g/mol. Its IUPAC name is 4-(2,2-dibromo-1-ethoxypropoxy)buta-1,2-diene.

Molecular Properties

Compound Name4-(2,2-dibromo-1-ethoxypropoxy)buta-1,2-diene
PubChem CID11120583
Molecular FormulaC9H14Br2O2
Molecular Weight314.02 g/mol
Exact Mass311.94
IUPAC Name4-(2,2-dibromo-1-ethoxypropoxy)buta-1,2-diene
SMILESC=C=CCOC(OCC)C(C)(Br)Br
InChIInChI=1S/C9H14Br2O2/c1-4-6-7-13-8(12-5-2)9(3,10)11/h6,8H,1,5,7H2,2-3H3
InChIKeyOKNPOHQTDXBBDE-UHFFFAOYSA-N
XLogP3.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.02
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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
1,1-Bis(allyloxy)-2-bromo-2-butene
CID 5469951
3-Bromo-2,5-dimethoxy-2,5-dihydrofuran
CID 11160099
1,3-Dibromo-4,4-dimethoxybuta-1,2-diene
CID 15399304
2-(2,2-Dibromo-1-buta-2,3-dienoxypropoxy)-2-methylpropane
CID 134993844
Lithium 1-bromo-3,3-diethoxyprop-1-ene
CID 135049840
4,4-Diethoxybuta-1,2-diene
CID 57291206
2-Bromo-1,3,3-triethoxyprop-1-ene
CID 85058961
3-Bromo-2-ethoxy-2,5-dihydrofuran
CID 141346304
2-Bromo-1,1-bis(prop-2-enoxy)but-2-ene
CID 393194
(E)-2-bromo-1,3,3-triethoxyprop-1-ene
CID 9878226
1,1-Dibromo-3,3-diethoxyprop-1-ene
CID 12253236

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dibromo-1-ethoxypropoxy)buta-1,2-diene?
The IUPAC name of 4-(2,2-dibromo-1-ethoxypropoxy)buta-1,2-diene (CID 11120583) is 4-(2,2-dibromo-1-ethoxypropoxy)buta-1,2-diene.
What is the SMILES notation for 4-(2,2-dibromo-1-ethoxypropoxy)buta-1,2-diene?
The canonical SMILES for 4-(2,2-dibromo-1-ethoxypropoxy)buta-1,2-diene is C=C=CCOC(OCC)C(C)(Br)Br.
What is the InChIKey of 4-(2,2-dibromo-1-ethoxypropoxy)buta-1,2-diene?
The InChIKey is OKNPOHQTDXBBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br2O2/c1-4-6-7-13-8(12-5-2)9(3,10)11/h6,8H,1,5,7H2,2-3H3.
What are the key properties of 4-(2,2-dibromo-1-ethoxypropoxy)buta-1,2-diene?
4-(2,2-dibromo-1-ethoxypropoxy)buta-1,2-diene has a molecular weight of 314.02 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dibromo-1-ethoxypropoxy)buta-1,2-diene is sourced from PubChem (CID 11120583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).