4-(2-bromopropanoyloxy)but-2-enyl 2-bromopropanoate

C10H14Br2O4 — CID 54040280

IUPAC4-(2-bromopropanoyloxy)but-2-enyl 2-bromopropanoate
SMILESCC(Br)C(=O)OCC=CCOC(=O)C(C)Br
InChIInChI=1S/C10H14Br2O4/c1-7(11)9(13)15-5-3-4-6-16-10(14)8(2)12/h3-4,7-8H,5-6H2,1-2H3
InChIKeyLLVDXXMQTPIUPD-UHFFFAOYSA-N
MW358.03 g/mol
LogP2.20
Rot. Bonds6

About 4-(2-bromopropanoyloxy)but-2-enyl 2-bromopropanoate

4-(2-bromopropanoyloxy)but-2-enyl 2-bromopropanoate (PubChem CID 54040280) has the molecular formula C10H14Br2O4 and a molecular weight of 358.03 g/mol. Its IUPAC name is 4-(2-bromopropanoyloxy)but-2-enyl 2-bromopropanoate.

Molecular Properties

Compound Name4-(2-bromopropanoyloxy)but-2-enyl 2-bromopropanoate
PubChem CID54040280
Molecular FormulaC10H14Br2O4
Molecular Weight358.03 g/mol
Exact Mass355.93
IUPAC Name4-(2-bromopropanoyloxy)but-2-enyl 2-bromopropanoate
SMILESCC(Br)C(=O)OCC=CCOC(=O)C(C)Br
InChIInChI=1S/C10H14Br2O4/c1-7(11)9(13)15-5-3-4-6-16-10(14)8(2)12/h3-4,7-8H,5-6H2,1-2H3
InChIKeyLLVDXXMQTPIUPD-UHFFFAOYSA-N
XLogP2.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.03
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromopropanoyloxy)but-2-enyl 2-bromopropanoate?
The IUPAC name of 4-(2-bromopropanoyloxy)but-2-enyl 2-bromopropanoate (CID 54040280) is 4-(2-bromopropanoyloxy)but-2-enyl 2-bromopropanoate.
What is the SMILES notation for 4-(2-bromopropanoyloxy)but-2-enyl 2-bromopropanoate?
The canonical SMILES for 4-(2-bromopropanoyloxy)but-2-enyl 2-bromopropanoate is CC(Br)C(=O)OCC=CCOC(=O)C(C)Br.
What is the InChIKey of 4-(2-bromopropanoyloxy)but-2-enyl 2-bromopropanoate?
The InChIKey is LLVDXXMQTPIUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Br2O4/c1-7(11)9(13)15-5-3-4-6-16-10(14)8(2)12/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 4-(2-bromopropanoyloxy)but-2-enyl 2-bromopropanoate?
4-(2-bromopropanoyloxy)but-2-enyl 2-bromopropanoate has a molecular weight of 358.03 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromopropanoyloxy)but-2-enyl 2-bromopropanoate is sourced from PubChem (CID 54040280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).