diethyl 2-[3,5-dioxo-4-(oxomethylidene)oxolan-2-ylidene]propanedioate

C12H10O8 — CID 134874660

IUPACdiethyl 2-[3,5-dioxo-4-(oxomethylidene)oxolan-2-ylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1OC(=O)C(=C=O)C1=O
InChIInChI=1S/C12H10O8/c1-3-18-11(16)7(12(17)19-4-2)9-8(14)6(5-13)10(15)20-9/h3-4H2,1-2H3
InChIKeyWEVCNGMRHYDUCC-UHFFFAOYSA-N
MW282.20 g/mol
LogP-0.75
Rot. Bonds4

About diethyl 2-[3,5-dioxo-4-(oxomethylidene)oxolan-2-ylidene]propanedioate

diethyl 2-[3,5-dioxo-4-(oxomethylidene)oxolan-2-ylidene]propanedioate (PubChem CID 134874660) has the molecular formula C12H10O8 and a molecular weight of 282.20 g/mol. Its IUPAC name is diethyl 2-[3,5-dioxo-4-(oxomethylidene)oxolan-2-ylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3,5-dioxo-4-(oxomethylidene)oxolan-2-ylidene]propanedioate
PubChem CID134874660
Molecular FormulaC12H10O8
Molecular Weight282.20 g/mol
Exact Mass282.04
IUPAC Namediethyl 2-[3,5-dioxo-4-(oxomethylidene)oxolan-2-ylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1OC(=O)C(=C=O)C1=O
InChIInChI=1S/C12H10O8/c1-3-18-11(16)7(12(17)19-4-2)9-8(14)6(5-13)10(15)20-9/h3-4H2,1-2H3
InChIKeyWEVCNGMRHYDUCC-UHFFFAOYSA-N
XLogP-0.75
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3,5-dioxo-4-(oxomethylidene)oxolan-2-ylidene]propanedioate?
The IUPAC name of diethyl 2-[3,5-dioxo-4-(oxomethylidene)oxolan-2-ylidene]propanedioate (CID 134874660) is diethyl 2-[3,5-dioxo-4-(oxomethylidene)oxolan-2-ylidene]propanedioate.
What is the SMILES notation for diethyl 2-[3,5-dioxo-4-(oxomethylidene)oxolan-2-ylidene]propanedioate?
The canonical SMILES for diethyl 2-[3,5-dioxo-4-(oxomethylidene)oxolan-2-ylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C1OC(=O)C(=C=O)C1=O.
What is the InChIKey of diethyl 2-[3,5-dioxo-4-(oxomethylidene)oxolan-2-ylidene]propanedioate?
The InChIKey is WEVCNGMRHYDUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O8/c1-3-18-11(16)7(12(17)19-4-2)9-8(14)6(5-13)10(15)20-9/h3-4H2,1-2H3.
What are the key properties of diethyl 2-[3,5-dioxo-4-(oxomethylidene)oxolan-2-ylidene]propanedioate?
diethyl 2-[3,5-dioxo-4-(oxomethylidene)oxolan-2-ylidene]propanedioate has a molecular weight of 282.20 g/mol, XLogP of -0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3,5-dioxo-4-(oxomethylidene)oxolan-2-ylidene]propanedioate is sourced from PubChem (CID 134874660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).