ethyl (2E,4E,6E)-7-iodo-3-methylocta-2,4,6-trienoate

C11H15IO2 — CID 11403992

IUPACethyl (2E,4E,6E)-7-iodo-3-methylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(\C)I
InChIInChI=1S/C11H15IO2/c1-4-14-11(13)8-9(2)6-5-7-10(3)12/h5-8H,4H2,1-3H3/b6-5+,9-8+,10-7+
InChIKeyTUUVUAMNTBRTSU-FKMUNQLBSA-N
MW306.14 g/mol
LogP3.39
Rot. Bonds4

About ethyl (2E,4E,6E)-7-iodo-3-methylocta-2,4,6-trienoate

ethyl (2E,4E,6E)-7-iodo-3-methylocta-2,4,6-trienoate (PubChem CID 11403992) has the molecular formula C11H15IO2 and a molecular weight of 306.14 g/mol. Its IUPAC name is ethyl (2E,4E,6E)-7-iodo-3-methylocta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E)-7-iodo-3-methylocta-2,4,6-trienoate
PubChem CID11403992
Molecular FormulaC11H15IO2
Molecular Weight306.14 g/mol
Exact Mass306.01
IUPAC Nameethyl (2E,4E,6E)-7-iodo-3-methylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(\C)I
InChIInChI=1S/C11H15IO2/c1-4-14-11(13)8-9(2)6-5-7-10(3)12/h5-8H,4H2,1-3H3/b6-5+,9-8+,10-7+
InChIKeyTUUVUAMNTBRTSU-FKMUNQLBSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 53.39
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E)-7-iodo-3-methylocta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6E)-7-iodo-3-methylocta-2,4,6-trienoate (CID 11403992) is ethyl (2E,4E,6E)-7-iodo-3-methylocta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E)-7-iodo-3-methylocta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E)-7-iodo-3-methylocta-2,4,6-trienoate is CCOC(=O)/C=C(C)/C=C/C=C(\C)I.
What is the InChIKey of ethyl (2E,4E,6E)-7-iodo-3-methylocta-2,4,6-trienoate?
The InChIKey is TUUVUAMNTBRTSU-FKMUNQLBSA-N. The full InChI is InChI=1S/C11H15IO2/c1-4-14-11(13)8-9(2)6-5-7-10(3)12/h5-8H,4H2,1-3H3/b6-5+,9-8+,10-7+.
What are the key properties of ethyl (2E,4E,6E)-7-iodo-3-methylocta-2,4,6-trienoate?
ethyl (2E,4E,6E)-7-iodo-3-methylocta-2,4,6-trienoate has a molecular weight of 306.14 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E)-7-iodo-3-methylocta-2,4,6-trienoate is sourced from PubChem (CID 11403992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).