ethyl (2E,4E)-5-iodo-3-methylpenta-2,4-dienoate

C8H11IO2 — CID 11780426

IUPACethyl (2E,4E)-5-iodo-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/I
InChIInChI=1S/C8H11IO2/c1-3-11-8(10)6-7(2)4-5-9/h4-6H,3H2,1-2H3/b5-4+,7-6+
InChIKeyIRENBIOKVOANHZ-YTXTXJHMSA-N
MW266.08 g/mol
LogP2.44
Rot. Bonds3

About ethyl (2E,4E)-5-iodo-3-methylpenta-2,4-dienoate

ethyl (2E,4E)-5-iodo-3-methylpenta-2,4-dienoate (PubChem CID 11780426) has the molecular formula C8H11IO2 and a molecular weight of 266.08 g/mol. Its IUPAC name is ethyl (2E,4E)-5-iodo-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-iodo-3-methylpenta-2,4-dienoate
PubChem CID11780426
Molecular FormulaC8H11IO2
Molecular Weight266.08 g/mol
Exact Mass265.98
IUPAC Nameethyl (2E,4E)-5-iodo-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/I
InChIInChI=1S/C8H11IO2/c1-3-11-8(10)6-7(2)4-5-9/h4-6H,3H2,1-2H3/b5-4+,7-6+
InChIKeyIRENBIOKVOANHZ-YTXTXJHMSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.08
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (2E,4E)-5-iodo-3-methylpenta-2,4-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

3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one
CID 10953862
3-[(1E)-4-methylpenta-1,3-dienyl]-2H-furan-5-one
CID 10986587
5-Methyl-sorbic Acid Ethyl Ester
CID 12277545
Ethyl 2-methylsorbate
CID 10942677
(2E,4E)-4-Methyl-2,4-hexadienoic acid ethyl ester
CID 11275128
ethyl (2E,4E,6E)-7-iodo-3-methylocta-2,4,6-trienoate
CID 11403992
ethyl (2E,4Z)-3-ethylhexa-2,4-dienoate
CID 14735759
ethyl (2E)-2-methylpenta-2,4-dienoate
CID 6372304
Ethyl (2E)-4-methyl-2,4-pentadienoate
CID 11768653
[(2E,4E)-4-methylhexa-2,4-dienyl] acetate
CID 12178567
Ethyl (e)-3-methylpenta-2,4-dienoate
CID 12355162
4-methyl-2(7H)-oxepinone
CID 12887605

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-iodo-3-methylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-iodo-3-methylpenta-2,4-dienoate (CID 11780426) is ethyl (2E,4E)-5-iodo-3-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-iodo-3-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-iodo-3-methylpenta-2,4-dienoate is CCOC(=O)/C=C(C)/C=C/I.
What is the InChIKey of ethyl (2E,4E)-5-iodo-3-methylpenta-2,4-dienoate?
The InChIKey is IRENBIOKVOANHZ-YTXTXJHMSA-N. The full InChI is InChI=1S/C8H11IO2/c1-3-11-8(10)6-7(2)4-5-9/h4-6H,3H2,1-2H3/b5-4+,7-6+.
What are the key properties of ethyl (2E,4E)-5-iodo-3-methylpenta-2,4-dienoate?
ethyl (2E,4E)-5-iodo-3-methylpenta-2,4-dienoate has a molecular weight of 266.08 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-iodo-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 11780426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).