dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate

C11H16O4 — CID 10899922

IUPACdimethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate
SMILESC=CC(/C=C/C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-5-7-8(6-2)9(10(12)14-3)11(13)15-4/h5-9H,2H2,1,3-4H3/b7-5+
InChIKeyLLQMOXRMGNVBIG-FNORWQNLSA-N
MW212.24 g/mol
LogP1.33
Rot. Bonds5

About dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate

dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate (PubChem CID 10899922) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate
PubChem CID10899922
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namedimethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate
SMILESC=CC(/C=C/C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-5-7-8(6-2)9(10(12)14-3)11(13)15-4/h5-9H,2H2,1,3-4H3/b7-5+
InChIKeyLLQMOXRMGNVBIG-FNORWQNLSA-N
XLogP1.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate (CID 10899922) is dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate is C=CC(/C=C/C)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate?
The InChIKey is LLQMOXRMGNVBIG-FNORWQNLSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-7-8(6-2)9(10(12)14-3)11(13)15-4/h5-9H,2H2,1,3-4H3/b7-5+.
What are the key properties of dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate?
dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate has a molecular weight of 212.24 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate is sourced from PubChem (CID 10899922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).