bis(2-bromoethyl) (2Z,4Z)-hexa-2,4-dienedioate

C10H12Br2O4 — CID 101190078

IUPACbis(2-bromoethyl) (2Z,4Z)-hexa-2,4-dienedioate
SMILESO=C(/C=C\C=C/C(=O)OCCBr)OCCBr
InChIInChI=1S/C10H12Br2O4/c11-5-7-15-9(13)3-1-2-4-10(14)16-8-6-12/h1-4H,5-8H2/b3-1-,4-2-
InChIKeyYLTSTINVILLZRX-CCAGOZQPSA-N
MW356.01 g/mol
LogP1.98
Rot. Bonds7

About bis(2-bromoethyl) (2Z,4Z)-hexa-2,4-dienedioate

bis(2-bromoethyl) (2Z,4Z)-hexa-2,4-dienedioate (PubChem CID 101190078) has the molecular formula C10H12Br2O4 and a molecular weight of 356.01 g/mol. Its IUPAC name is bis(2-bromoethyl) (2Z,4Z)-hexa-2,4-dienedioate.

Molecular Properties

Compound Namebis(2-bromoethyl) (2Z,4Z)-hexa-2,4-dienedioate
PubChem CID101190078
Molecular FormulaC10H12Br2O4
Molecular Weight356.01 g/mol
Exact Mass353.91
IUPAC Namebis(2-bromoethyl) (2Z,4Z)-hexa-2,4-dienedioate
SMILESO=C(/C=C\C=C/C(=O)OCCBr)OCCBr
InChIInChI=1S/C10H12Br2O4/c11-5-7-15-9(13)3-1-2-4-10(14)16-8-6-12/h1-4H,5-8H2/b3-1-,4-2-
InChIKeyYLTSTINVILLZRX-CCAGOZQPSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.01
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-bromoethyl) (2Z,4Z)-hexa-2,4-dienedioate?
The IUPAC name of bis(2-bromoethyl) (2Z,4Z)-hexa-2,4-dienedioate (CID 101190078) is bis(2-bromoethyl) (2Z,4Z)-hexa-2,4-dienedioate.
What is the SMILES notation for bis(2-bromoethyl) (2Z,4Z)-hexa-2,4-dienedioate?
The canonical SMILES for bis(2-bromoethyl) (2Z,4Z)-hexa-2,4-dienedioate is O=C(/C=C\C=C/C(=O)OCCBr)OCCBr.
What is the InChIKey of bis(2-bromoethyl) (2Z,4Z)-hexa-2,4-dienedioate?
The InChIKey is YLTSTINVILLZRX-CCAGOZQPSA-N. The full InChI is InChI=1S/C10H12Br2O4/c11-5-7-15-9(13)3-1-2-4-10(14)16-8-6-12/h1-4H,5-8H2/b3-1-,4-2-.
What are the key properties of bis(2-bromoethyl) (2Z,4Z)-hexa-2,4-dienedioate?
bis(2-bromoethyl) (2Z,4Z)-hexa-2,4-dienedioate has a molecular weight of 356.01 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bromoethyl) (2Z,4Z)-hexa-2,4-dienedioate is sourced from PubChem (CID 101190078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).