ethyl (2E)-6-bromohepta-2,6-dienoate

C9H13BrO2 — CID 131848479

IUPACethyl (2E)-6-bromohepta-2,6-dienoate
SMILESC=C(Br)CC/C=C/C(=O)OCC
InChIInChI=1S/C9H13BrO2/c1-3-12-9(11)7-5-4-6-8(2)10/h5,7H,2-4,6H2,1H3/b7-5+
InChIKeyWABGHNYXQGQXGA-FNORWQNLSA-N
MW233.10 g/mol
LogP2.79
Rot. Bonds5

About ethyl (2E)-6-bromohepta-2,6-dienoate

ethyl (2E)-6-bromohepta-2,6-dienoate (PubChem CID 131848479) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is ethyl (2E)-6-bromohepta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E)-6-bromohepta-2,6-dienoate
PubChem CID131848479
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Nameethyl (2E)-6-bromohepta-2,6-dienoate
SMILESC=C(Br)CC/C=C/C(=O)OCC
InChIInChI=1S/C9H13BrO2/c1-3-12-9(11)7-5-4-6-8(2)10/h5,7H,2-4,6H2,1H3/b7-5+
InChIKeyWABGHNYXQGQXGA-FNORWQNLSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-6-bromohepta-2,6-dienoate?
The IUPAC name of ethyl (2E)-6-bromohepta-2,6-dienoate (CID 131848479) is ethyl (2E)-6-bromohepta-2,6-dienoate.
What is the SMILES notation for ethyl (2E)-6-bromohepta-2,6-dienoate?
The canonical SMILES for ethyl (2E)-6-bromohepta-2,6-dienoate is C=C(Br)CC/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E)-6-bromohepta-2,6-dienoate?
The InChIKey is WABGHNYXQGQXGA-FNORWQNLSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-3-12-9(11)7-5-4-6-8(2)10/h5,7H,2-4,6H2,1H3/b7-5+.
What are the key properties of ethyl (2E)-6-bromohepta-2,6-dienoate?
ethyl (2E)-6-bromohepta-2,6-dienoate has a molecular weight of 233.10 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-6-bromohepta-2,6-dienoate is sourced from PubChem (CID 131848479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).