ethyl (2E,6E)-9-bromonona-2,6-dienoate

C11H17BrO2 — CID 10753876

IUPACethyl (2E,6E)-9-bromonona-2,6-dienoate
SMILESCCOC(=O)/C=C/CC/C=C/CCBr
InChIInChI=1S/C11H17BrO2/c1-2-14-11(13)9-7-5-3-4-6-8-10-12/h4,6-7,9H,2-3,5,8,10H2,1H3/b6-4+,9-7+
InChIKeySGOIMOQVKCCJSB-ADIUVMHLSA-N
MW261.16 g/mol
LogP3.23
Rot. Bonds7

About ethyl (2E,6E)-9-bromonona-2,6-dienoate

ethyl (2E,6E)-9-bromonona-2,6-dienoate (PubChem CID 10753876) has the molecular formula C11H17BrO2 and a molecular weight of 261.16 g/mol. Its IUPAC name is ethyl (2E,6E)-9-bromonona-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E,6E)-9-bromonona-2,6-dienoate
PubChem CID10753876
Molecular FormulaC11H17BrO2
Molecular Weight261.16 g/mol
Exact Mass260.04
IUPAC Nameethyl (2E,6E)-9-bromonona-2,6-dienoate
SMILESCCOC(=O)/C=C/CC/C=C/CCBr
InChIInChI=1S/C11H17BrO2/c1-2-14-11(13)9-7-5-3-4-6-8-10-12/h4,6-7,9H,2-3,5,8,10H2,1H3/b6-4+,9-7+
InChIKeySGOIMOQVKCCJSB-ADIUVMHLSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 53.23
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E,6E)-9-bromonona-2,6-dienoate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl (E)-2-heptenoate
CID 5358363
Ethyl trans-2-hexenoate
CID 5364778
3-Hexenyl-2-butenoate, (2E,3Z)-
CID 16220110
3-Hexenyl 2-hexenoate, (3Z,2E)-
CID 5367679
Ethyl 2-octenoate, (2E)-
CID 5364399
Butyl hex-2-enoate
CID 575426
Ethyl hex-2-enoate
CID 519129
Ethyl (3Z)-hexenoate
CID 12349896
Ethyl (2Z)-oct-2-enoate
CID 5352768
Ethyl (E)-2-octenoate
CID 23832
Allyl hexenoate
CID 11812127
Ethyl (2E,6Z)-dodeca-2,6-dienoate
CID 6438206

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6E)-9-bromonona-2,6-dienoate?
The IUPAC name of ethyl (2E,6E)-9-bromonona-2,6-dienoate (CID 10753876) is ethyl (2E,6E)-9-bromonona-2,6-dienoate.
What is the SMILES notation for ethyl (2E,6E)-9-bromonona-2,6-dienoate?
The canonical SMILES for ethyl (2E,6E)-9-bromonona-2,6-dienoate is CCOC(=O)/C=C/CC/C=C/CCBr.
What is the InChIKey of ethyl (2E,6E)-9-bromonona-2,6-dienoate?
The InChIKey is SGOIMOQVKCCJSB-ADIUVMHLSA-N. The full InChI is InChI=1S/C11H17BrO2/c1-2-14-11(13)9-7-5-3-4-6-8-10-12/h4,6-7,9H,2-3,5,8,10H2,1H3/b6-4+,9-7+.
What are the key properties of ethyl (2E,6E)-9-bromonona-2,6-dienoate?
ethyl (2E,6E)-9-bromonona-2,6-dienoate has a molecular weight of 261.16 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,6E)-9-bromonona-2,6-dienoate is sourced from PubChem (CID 10753876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).