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

C15H20O4 — CID 11300050

IUPACdimethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(C/C=C/C=C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H20O4/c1-5-7-9-11-15(13(16)18-3,14(17)19-4)12-10-8-6-2/h5-10H,1-2,11-12H2,3-4H3/b9-7+,10-8+
InChIKeyVHLUGYCEOREPTJ-FIFLTTCUSA-N
MW264.32 g/mol
LogP2.58
Rot. Bonds8

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

dimethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate (PubChem CID 11300050) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is dimethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate
PubChem CID11300050
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namedimethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(C/C=C/C=C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H20O4/c1-5-7-9-11-15(13(16)18-3,14(17)19-4)12-10-8-6-2/h5-10H,1-2,11-12H2,3-4H3/b9-7+,10-8+
InChIKeyVHLUGYCEOREPTJ-FIFLTTCUSA-N
XLogP2.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.58
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 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate?
The IUPAC name of dimethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate (CID 11300050) is dimethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate?
The canonical SMILES for dimethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate is C=C/C=C/CC(C/C=C/C=C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate?
The InChIKey is VHLUGYCEOREPTJ-FIFLTTCUSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-7-9-11-15(13(16)18-3,14(17)19-4)12-10-8-6-2/h5-10H,1-2,11-12H2,3-4H3/b9-7+,10-8+.
What are the key properties of dimethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate?
dimethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate has a molecular weight of 264.32 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate is sourced from PubChem (CID 11300050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).