ethyl (E)-7-bromohept-2-enoate

C9H15BrO2 — CID 10243149

IUPACethyl (E)-7-bromohept-2-enoate
SMILESCCOC(=O)/C=C/CCCCBr
InChIInChI=1S/C9H15BrO2/c1-2-12-9(11)7-5-3-4-6-8-10/h5,7H,2-4,6,8H2,1H3/b7-5+
InChIKeyCXIXLVFABKLKQD-FNORWQNLSA-N
MW235.12 g/mol
LogP2.67
Rot. Bonds6

About ethyl (E)-7-bromohept-2-enoate

ethyl (E)-7-bromohept-2-enoate (PubChem CID 10243149) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is ethyl (E)-7-bromohept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-7-bromohept-2-enoate
PubChem CID10243149
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Nameethyl (E)-7-bromohept-2-enoate
SMILESCCOC(=O)/C=C/CCCCBr
InChIInChI=1S/C9H15BrO2/c1-2-12-9(11)7-5-3-4-6-8-10/h5,7H,2-4,6,8H2,1H3/b7-5+
InChIKeyCXIXLVFABKLKQD-FNORWQNLSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (E)-7-bromohept-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 ethyl (E)-7-bromohept-2-enoate?
The IUPAC name of ethyl (E)-7-bromohept-2-enoate (CID 10243149) is ethyl (E)-7-bromohept-2-enoate.
What is the SMILES notation for ethyl (E)-7-bromohept-2-enoate?
The canonical SMILES for ethyl (E)-7-bromohept-2-enoate is CCOC(=O)/C=C/CCCCBr.
What is the InChIKey of ethyl (E)-7-bromohept-2-enoate?
The InChIKey is CXIXLVFABKLKQD-FNORWQNLSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-2-12-9(11)7-5-3-4-6-8-10/h5,7H,2-4,6,8H2,1H3/b7-5+.
What are the key properties of ethyl (E)-7-bromohept-2-enoate?
ethyl (E)-7-bromohept-2-enoate has a molecular weight of 235.12 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-bromohept-2-enoate is sourced from PubChem (CID 10243149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).