diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate

C20H24O8 — CID 5254678

IUPACdiethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=c1ccc(=C(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C20H24O8/c1-5-25-17(21)15(18(22)26-6-2)13-9-11-14(12-10-13)16(19(23)27-7-3)20(24)28-8-4/h9-12H,5-8H2,1-4H3
InChIKeyXNHBIARQPPZVKL-UHFFFAOYSA-N
MW392.40 g/mol
LogP0.24
Rot. Bonds8

About diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate

diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate (PubChem CID 5254678) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
PubChem CID5254678
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Namediethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=c1ccc(=C(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C20H24O8/c1-5-25-17(21)15(18(22)26-6-2)13-9-11-14(12-10-13)16(19(23)27-7-3)20(24)28-8-4/h9-12H,5-8H2,1-4H3
InChIKeyXNHBIARQPPZVKL-UHFFFAOYSA-N
XLogP0.24
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate?
The IUPAC name of diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate (CID 5254678) is diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate.
What is the SMILES notation for diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate?
The canonical SMILES for diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=c1ccc(=C(C(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate?
The InChIKey is XNHBIARQPPZVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O8/c1-5-25-17(21)15(18(22)26-6-2)13-9-11-14(12-10-13)16(19(23)27-7-3)20(24)28-8-4/h9-12H,5-8H2,1-4H3.
What are the key properties of diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate?
diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate has a molecular weight of 392.40 g/mol, XLogP of 0.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate is sourced from PubChem (CID 5254678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).