dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate

C16H22O4 — CID 101197506

IUPACdimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(C/C=C/C=C/C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H22O4/c1-5-7-9-11-13-16(14(17)19-3,15(18)20-4)12-10-8-6-2/h5-11H,2,12-13H2,1,3-4H3/b7-5+,10-8+,11-9+
InChIKeyUBEUEUMOJVOQFP-HJHGIKLDSA-N
MW278.35 g/mol
LogP2.97
Rot. Bonds8

About dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate

dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate (PubChem CID 101197506) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
PubChem CID101197506
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namedimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(C/C=C/C=C/C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H22O4/c1-5-7-9-11-13-16(14(17)19-3,15(18)20-4)12-10-8-6-2/h5-11H,2,12-13H2,1,3-4H3/b7-5+,10-8+,11-9+
InChIKeyUBEUEUMOJVOQFP-HJHGIKLDSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate?
The IUPAC name of dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate (CID 101197506) is dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate is C=C/C=C/CC(C/C=C/C=C/C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate?
The InChIKey is UBEUEUMOJVOQFP-HJHGIKLDSA-N. The full InChI is InChI=1S/C16H22O4/c1-5-7-9-11-13-16(14(17)19-3,15(18)20-4)12-10-8-6-2/h5-11H,2,12-13H2,1,3-4H3/b7-5+,10-8+,11-9+.
What are the key properties of dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate?
dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate has a molecular weight of 278.35 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate is sourced from PubChem (CID 101197506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).