[(2E,4E)-hepta-2,4-dienyl] (E)-2-methylbut-2-enoate

C12H18O2 — CID 91698107

IUPAC[(2E,4E)-hepta-2,4-dienyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC/C=C/C=C/CC
InChIInChI=1S/C12H18O2/c1-4-6-7-8-9-10-14-12(13)11(3)5-2/h5-9H,4,10H2,1-3H3/b7-6+,9-8+,11-5+
InChIKeyAIYDWCYFNRMOHE-MAWKFJPGSA-N
MW194.27 g/mol
LogP3.02
Rot. Bonds5

About [(2E,4E)-hepta-2,4-dienyl] (E)-2-methylbut-2-enoate

[(2E,4E)-hepta-2,4-dienyl] (E)-2-methylbut-2-enoate (PubChem CID 91698107) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(2E,4E)-hepta-2,4-dienyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2E,4E)-hepta-2,4-dienyl] (E)-2-methylbut-2-enoate
PubChem CID91698107
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(2E,4E)-hepta-2,4-dienyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC/C=C/C=C/CC
InChIInChI=1S/C12H18O2/c1-4-6-7-8-9-10-14-12(13)11(3)5-2/h5-9H,4,10H2,1-3H3/b7-6+,9-8+,11-5+
InChIKeyAIYDWCYFNRMOHE-MAWKFJPGSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 [(2E,4E)-hepta-2,4-dienyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(2E,4E)-hepta-2,4-dienyl] (E)-2-methylbut-2-enoate (CID 91698107) is [(2E,4E)-hepta-2,4-dienyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(2E,4E)-hepta-2,4-dienyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(2E,4E)-hepta-2,4-dienyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC/C=C/C=C/CC.
What is the InChIKey of [(2E,4E)-hepta-2,4-dienyl] (E)-2-methylbut-2-enoate?
The InChIKey is AIYDWCYFNRMOHE-MAWKFJPGSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-6-7-8-9-10-14-12(13)11(3)5-2/h5-9H,4,10H2,1-3H3/b7-6+,9-8+,11-5+.
What are the key properties of [(2E,4E)-hepta-2,4-dienyl] (E)-2-methylbut-2-enoate?
[(2E,4E)-hepta-2,4-dienyl] (E)-2-methylbut-2-enoate has a molecular weight of 194.27 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-hepta-2,4-dienyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 91698107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).