bis[(E)-4-bromobut-2-enyl] carbonate

C9H12Br2O3 — CID 176514607

IUPACbis[(E)-4-bromobut-2-enyl] carbonate
SMILESO=C(OC/C=C/CBr)OC/C=C/CBr
InChIInChI=1S/C9H12Br2O3/c10-5-1-3-7-13-9(12)14-8-4-2-6-11/h1-4H,5-8H2/b3-1+,4-2+
InChIKeyNLGYZADWFHZAQA-ZPUQHVIOSA-N
MW328.00 g/mol
LogP3.04
Rot. Bonds6

About bis[(E)-4-bromobut-2-enyl] carbonate

bis[(E)-4-bromobut-2-enyl] carbonate (PubChem CID 176514607) has the molecular formula C9H12Br2O3 and a molecular weight of 328.00 g/mol. Its IUPAC name is bis[(E)-4-bromobut-2-enyl] carbonate.

Molecular Properties

Compound Namebis[(E)-4-bromobut-2-enyl] carbonate
PubChem CID176514607
Molecular FormulaC9H12Br2O3
Molecular Weight328.00 g/mol
Exact Mass325.92
IUPAC Namebis[(E)-4-bromobut-2-enyl] carbonate
SMILESO=C(OC/C=C/CBr)OC/C=C/CBr
InChIInChI=1S/C9H12Br2O3/c10-5-1-3-7-13-9(12)14-8-4-2-6-11/h1-4H,5-8H2/b3-1+,4-2+
InChIKeyNLGYZADWFHZAQA-ZPUQHVIOSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.00
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-4-bromobut-2-enyl] methyl carbonate
CID 14924690
(E)-1-bromo-4-(methoxymethoxy)but-2-ene
CID 12136847
1-Bromo-4-(methoxymethoxy)but-2-ene
CID 71357416
Bis(1-bromoprop-2-enyl) carbonate
CID 88469170
4-(1-Bromoprop-2-enoxycarbonyloxy)butyl 1-bromoprop-2-enyl carbonate
CID 88479691
Bis(prop-2-enyl) carbonate;1-bromobutane
CID 88693559
[(E)-3-bromoprop-2-enyl] ethyl carbonate
CID 156388883
2-Bromoethyl prop-2-enyl carbonate
CID 158726189
3-Bromoprop-2-enyl ethyl carbonate
CID 164884276
4-Bromobut-2-enyl hydrogen carbonate
CID 174712410
1-Bromoethyl prop-2-enyl carbonate
CID 175254010
(Z)-1-bromo-4-(methoxymethoxy)but-2-ene
CID 15327012

Frequently Asked Questions

What is the IUPAC name of bis[(E)-4-bromobut-2-enyl] carbonate?
The IUPAC name of bis[(E)-4-bromobut-2-enyl] carbonate (CID 176514607) is bis[(E)-4-bromobut-2-enyl] carbonate.
What is the SMILES notation for bis[(E)-4-bromobut-2-enyl] carbonate?
The canonical SMILES for bis[(E)-4-bromobut-2-enyl] carbonate is O=C(OC/C=C/CBr)OC/C=C/CBr.
What is the InChIKey of bis[(E)-4-bromobut-2-enyl] carbonate?
The InChIKey is NLGYZADWFHZAQA-ZPUQHVIOSA-N. The full InChI is InChI=1S/C9H12Br2O3/c10-5-1-3-7-13-9(12)14-8-4-2-6-11/h1-4H,5-8H2/b3-1+,4-2+.
What are the key properties of bis[(E)-4-bromobut-2-enyl] carbonate?
bis[(E)-4-bromobut-2-enyl] carbonate has a molecular weight of 328.00 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-4-bromobut-2-enyl] carbonate is sourced from PubChem (CID 176514607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).