methyl (E)-4-bromohex-2-enoate

C7H11BrO2 — CID 13296697

IUPACmethyl (E)-4-bromohex-2-enoate
SMILESCCC(Br)/C=C/C(=O)OC
InChIInChI=1S/C7H11BrO2/c1-3-6(8)4-5-7(9)10-2/h4-6H,3H2,1-2H3/b5-4+
InChIKeyITUFMJJVKOEQSC-SNAWJCMRSA-N
MW207.07 g/mol
LogP1.89
Rot. Bonds3

About methyl (E)-4-bromohex-2-enoate

methyl (E)-4-bromohex-2-enoate (PubChem CID 13296697) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is methyl (E)-4-bromohex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-bromohex-2-enoate
PubChem CID13296697
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Namemethyl (E)-4-bromohex-2-enoate
SMILESCCC(Br)/C=C/C(=O)OC
InChIInChI=1S/C7H11BrO2/c1-3-6(8)4-5-7(9)10-2/h4-6H,3H2,1-2H3/b5-4+
InChIKeyITUFMJJVKOEQSC-SNAWJCMRSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (E)-4-bromohex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-bromohex-2-enoate?
The IUPAC name of methyl (E)-4-bromohex-2-enoate (CID 13296697) is methyl (E)-4-bromohex-2-enoate.
What is the SMILES notation for methyl (E)-4-bromohex-2-enoate?
The canonical SMILES for methyl (E)-4-bromohex-2-enoate is CCC(Br)/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-bromohex-2-enoate?
The InChIKey is ITUFMJJVKOEQSC-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-3-6(8)4-5-7(9)10-2/h4-6H,3H2,1-2H3/b5-4+.
What are the key properties of methyl (E)-4-bromohex-2-enoate?
methyl (E)-4-bromohex-2-enoate has a molecular weight of 207.07 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-bromohex-2-enoate is sourced from PubChem (CID 13296697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).