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

C13H20O4 — CID 10800077

IUPACdiethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
SMILESC/C=C/C=C/CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-4-7-8-9-10-11(12(14)16-5-2)13(15)17-6-3/h4,7-9,11H,5-6,10H2,1-3H3/b7-4+,9-8+
InChIKeyCVTCNOCWRRSURY-NUXDXBQRSA-N
MW240.30 g/mol
LogP2.25
Rot. Bonds7

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

diethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate (PubChem CID 10800077) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
PubChem CID10800077
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
SMILESC/C=C/C=C/CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-4-7-8-9-10-11(12(14)16-5-2)13(15)17-6-3/h4,7-9,11H,5-6,10H2,1-3H3/b7-4+,9-8+
InChIKeyCVTCNOCWRRSURY-NUXDXBQRSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.25
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 diethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate?
The IUPAC name of diethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate (CID 10800077) is diethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate?
The canonical SMILES for diethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate is C/C=C/C=C/CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate?
The InChIKey is CVTCNOCWRRSURY-NUXDXBQRSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-7-8-9-10-11(12(14)16-5-2)13(15)17-6-3/h4,7-9,11H,5-6,10H2,1-3H3/b7-4+,9-8+.
What are the key properties of diethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate?
diethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate is sourced from PubChem (CID 10800077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).