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

C11H16O4 — CID 5368787

IUPACdimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
SMILESC/C=C/C=C/CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-4-5-6-7-8-9(10(12)14-2)11(13)15-3/h4-7,9H,8H2,1-3H3/b5-4+,7-6+
InChIKeyKVEJYYJLVIKZTP-YTXTXJHMSA-N
MW212.25 g/mol
LogP1.47
Rot. Bonds5

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

dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate (PubChem CID 5368787) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
PubChem CID5368787
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Namedimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
SMILESC/C=C/C=C/CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-4-5-6-7-8-9(10(12)14-2)11(13)15-3/h4-7,9H,8H2,1-3H3/b5-4+,7-6+
InChIKeyKVEJYYJLVIKZTP-YTXTXJHMSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.47
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]propanedioate?
The IUPAC name of dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate (CID 5368787) is dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate is C/C=C/C=C/CC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate?
The InChIKey is KVEJYYJLVIKZTP-YTXTXJHMSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-5-6-7-8-9(10(12)14-2)11(13)15-3/h4-7,9H,8H2,1-3H3/b5-4+,7-6+.
What are the key properties of dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate?
dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate has a molecular weight of 212.25 g/mol, XLogP of 1.47, 5 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]propanedioate is sourced from PubChem (CID 5368787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).