bis(prop-2-enyl) 2-[(E)-pent-2-enyl]propanedioate

C14H20O4 — CID 129245044

IUPACbis(prop-2-enyl) 2-[(E)-pent-2-enyl]propanedioate
SMILESC=CCOC(=O)C(C/C=C/CC)C(=O)OCC=C
InChIInChI=1S/C14H20O4/c1-4-7-8-9-12(13(15)17-10-5-2)14(16)18-11-6-3/h5-8,12H,2-4,9-11H2,1H3/b8-7+
InChIKeyBBSFNEIBMMOGNG-BQYQJAHWSA-N
MW252.31 g/mol
LogP2.42
Rot. Bonds9

About bis(prop-2-enyl) 2-[(E)-pent-2-enyl]propanedioate

bis(prop-2-enyl) 2-[(E)-pent-2-enyl]propanedioate (PubChem CID 129245044) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-[(E)-pent-2-enyl]propanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-[(E)-pent-2-enyl]propanedioate
PubChem CID129245044
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namebis(prop-2-enyl) 2-[(E)-pent-2-enyl]propanedioate
SMILESC=CCOC(=O)C(C/C=C/CC)C(=O)OCC=C
InChIInChI=1S/C14H20O4/c1-4-7-8-9-12(13(15)17-10-5-2)14(16)18-11-6-3/h5-8,12H,2-4,9-11H2,1H3/b8-7+
InChIKeyBBSFNEIBMMOGNG-BQYQJAHWSA-N
XLogP2.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.42
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 bis(prop-2-enyl) 2-[(E)-pent-2-enyl]propanedioate?
The IUPAC name of bis(prop-2-enyl) 2-[(E)-pent-2-enyl]propanedioate (CID 129245044) is bis(prop-2-enyl) 2-[(E)-pent-2-enyl]propanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2-[(E)-pent-2-enyl]propanedioate?
The canonical SMILES for bis(prop-2-enyl) 2-[(E)-pent-2-enyl]propanedioate is C=CCOC(=O)C(C/C=C/CC)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) 2-[(E)-pent-2-enyl]propanedioate?
The InChIKey is BBSFNEIBMMOGNG-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-7-8-9-12(13(15)17-10-5-2)14(16)18-11-6-3/h5-8,12H,2-4,9-11H2,1H3/b8-7+.
What are the key properties of bis(prop-2-enyl) 2-[(E)-pent-2-enyl]propanedioate?
bis(prop-2-enyl) 2-[(E)-pent-2-enyl]propanedioate has a molecular weight of 252.31 g/mol, XLogP of 2.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-[(E)-pent-2-enyl]propanedioate is sourced from PubChem (CID 129245044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).