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

C13H18O4 — CID 14615440

IUPACdiethyl 2-[(2E,4E)-hexa-2,4-dienylidene]propanedioate
SMILESC/C=C/C=C/C=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H18O4/c1-4-7-8-9-10-11(12(14)16-5-2)13(15)17-6-3/h4,7-10H,5-6H2,1-3H3/b7-4+,9-8+
InChIKeyQCTGDVHEDUCWNB-NUXDXBQRSA-N
MW238.28 g/mol
LogP2.17
Rot. Bonds6

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

diethyl 2-[(2E,4E)-hexa-2,4-dienylidene]propanedioate (PubChem CID 14615440) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is diethyl 2-[(2E,4E)-hexa-2,4-dienylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E,4E)-hexa-2,4-dienylidene]propanedioate
PubChem CID14615440
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namediethyl 2-[(2E,4E)-hexa-2,4-dienylidene]propanedioate
SMILESC/C=C/C=C/C=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H18O4/c1-4-7-8-9-10-11(12(14)16-5-2)13(15)17-6-3/h4,7-10H,5-6H2,1-3H3/b7-4+,9-8+
InChIKeyQCTGDVHEDUCWNB-NUXDXBQRSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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-dienylidene]propanedioate?
The IUPAC name of diethyl 2-[(2E,4E)-hexa-2,4-dienylidene]propanedioate (CID 14615440) is diethyl 2-[(2E,4E)-hexa-2,4-dienylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2E,4E)-hexa-2,4-dienylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2E,4E)-hexa-2,4-dienylidene]propanedioate is C/C=C/C=C/C=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E,4E)-hexa-2,4-dienylidene]propanedioate?
The InChIKey is QCTGDVHEDUCWNB-NUXDXBQRSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-7-8-9-10-11(12(14)16-5-2)13(15)17-6-3/h4,7-10H,5-6H2,1-3H3/b7-4+,9-8+.
What are the key properties of diethyl 2-[(2E,4E)-hexa-2,4-dienylidene]propanedioate?
diethyl 2-[(2E,4E)-hexa-2,4-dienylidene]propanedioate has a molecular weight of 238.28 g/mol, XLogP of 2.17, 6 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-dienylidene]propanedioate is sourced from PubChem (CID 14615440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).