ethyl (2E)-4-(3-iodopropyl)hepta-2,6-dienoate

C12H19IO2 — CID 10782055

IUPACethyl (2E)-4-(3-iodopropyl)hepta-2,6-dienoate
SMILESC=CCC(/C=C/C(=O)OCC)CCCI
InChIInChI=1S/C12H19IO2/c1-3-6-11(7-5-10-13)8-9-12(14)15-4-2/h3,8-9,11H,1,4-7,10H2,2H3/b9-8+
InChIKeyMJJOVHOHSSNKPQ-CMDGGOBGSA-N
MW322.19 g/mol
LogP3.51
Rot. Bonds8

About ethyl (2E)-4-(3-iodopropyl)hepta-2,6-dienoate

ethyl (2E)-4-(3-iodopropyl)hepta-2,6-dienoate (PubChem CID 10782055) has the molecular formula C12H19IO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is ethyl (2E)-4-(3-iodopropyl)hepta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E)-4-(3-iodopropyl)hepta-2,6-dienoate
PubChem CID10782055
Molecular FormulaC12H19IO2
Molecular Weight322.19 g/mol
Exact Mass322.04
IUPAC Nameethyl (2E)-4-(3-iodopropyl)hepta-2,6-dienoate
SMILESC=CCC(/C=C/C(=O)OCC)CCCI
InChIInChI=1S/C12H19IO2/c1-3-6-11(7-5-10-13)8-9-12(14)15-4-2/h3,8-9,11H,1,4-7,10H2,2H3/b9-8+
InChIKeyMJJOVHOHSSNKPQ-CMDGGOBGSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-4-(3-iodopropyl)hepta-2,6-dienoate?
The IUPAC name of ethyl (2E)-4-(3-iodopropyl)hepta-2,6-dienoate (CID 10782055) is ethyl (2E)-4-(3-iodopropyl)hepta-2,6-dienoate.
What is the SMILES notation for ethyl (2E)-4-(3-iodopropyl)hepta-2,6-dienoate?
The canonical SMILES for ethyl (2E)-4-(3-iodopropyl)hepta-2,6-dienoate is C=CCC(/C=C/C(=O)OCC)CCCI.
What is the InChIKey of ethyl (2E)-4-(3-iodopropyl)hepta-2,6-dienoate?
The InChIKey is MJJOVHOHSSNKPQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H19IO2/c1-3-6-11(7-5-10-13)8-9-12(14)15-4-2/h3,8-9,11H,1,4-7,10H2,2H3/b9-8+.
What are the key properties of ethyl (2E)-4-(3-iodopropyl)hepta-2,6-dienoate?
ethyl (2E)-4-(3-iodopropyl)hepta-2,6-dienoate has a molecular weight of 322.19 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-4-(3-iodopropyl)hepta-2,6-dienoate is sourced from PubChem (CID 10782055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).