diethyl 2,2-bis(buta-2,3-dienyl)propanedioate

C15H20O4 — CID 11414389

IUPACdiethyl 2,2-bis(buta-2,3-dienyl)propanedioate
SMILESC=C=CCC(CC=C=C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H20O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h9-10H,1-2,7-8,11-12H2,3-4H3
InChIKeyDIGYBWUVYMTPKG-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.56
Rot. Bonds8

About diethyl 2,2-bis(buta-2,3-dienyl)propanedioate

diethyl 2,2-bis(buta-2,3-dienyl)propanedioate (PubChem CID 11414389) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is diethyl 2,2-bis(buta-2,3-dienyl)propanedioate.

Molecular Properties

Compound Namediethyl 2,2-bis(buta-2,3-dienyl)propanedioate
PubChem CID11414389
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namediethyl 2,2-bis(buta-2,3-dienyl)propanedioate
SMILESC=C=CCC(CC=C=C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H20O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h9-10H,1-2,7-8,11-12H2,3-4H3
InChIKeyDIGYBWUVYMTPKG-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis(buta-2,3-dienyl)propanedioate?
The IUPAC name of diethyl 2,2-bis(buta-2,3-dienyl)propanedioate (CID 11414389) is diethyl 2,2-bis(buta-2,3-dienyl)propanedioate.
What is the SMILES notation for diethyl 2,2-bis(buta-2,3-dienyl)propanedioate?
The canonical SMILES for diethyl 2,2-bis(buta-2,3-dienyl)propanedioate is C=C=CCC(CC=C=C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2,2-bis(buta-2,3-dienyl)propanedioate?
The InChIKey is DIGYBWUVYMTPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h9-10H,1-2,7-8,11-12H2,3-4H3.
What are the key properties of diethyl 2,2-bis(buta-2,3-dienyl)propanedioate?
diethyl 2,2-bis(buta-2,3-dienyl)propanedioate has a molecular weight of 264.32 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis(buta-2,3-dienyl)propanedioate is sourced from PubChem (CID 11414389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).