4-[2-[2-(2,4-dioxobut-3-enoxy)ethoxy]ethoxy]but-1-ene-1,3-dione

C12H14O7 — CID 134893345

IUPAC4-[2-[2-(2,4-dioxobut-3-enoxy)ethoxy]ethoxy]but-1-ene-1,3-dione
SMILESO=C=CC(=O)COCCOCCOCC(=O)C=C=O
InChIInChI=1S/C12H14O7/c13-3-1-11(15)9-18-7-5-17-6-8-19-10-12(16)2-4-14/h1-2H,5-10H2
InChIKeyNATWPFNWAUELGY-UHFFFAOYSA-N
MW270.24 g/mol
LogP-1.05
Rot. Bonds12

About 4-[2-[2-(2,4-dioxobut-3-enoxy)ethoxy]ethoxy]but-1-ene-1,3-dione

4-[2-[2-(2,4-dioxobut-3-enoxy)ethoxy]ethoxy]but-1-ene-1,3-dione (PubChem CID 134893345) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is 4-[2-[2-(2,4-dioxobut-3-enoxy)ethoxy]ethoxy]but-1-ene-1,3-dione.

Molecular Properties

Compound Name4-[2-[2-(2,4-dioxobut-3-enoxy)ethoxy]ethoxy]but-1-ene-1,3-dione
PubChem CID134893345
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name4-[2-[2-(2,4-dioxobut-3-enoxy)ethoxy]ethoxy]but-1-ene-1,3-dione
SMILESO=C=CC(=O)COCCOCCOCC(=O)C=C=O
InChIInChI=1S/C12H14O7/c13-3-1-11(15)9-18-7-5-17-6-8-19-10-12(16)2-4-14/h1-2H,5-10H2
InChIKeyNATWPFNWAUELGY-UHFFFAOYSA-N
XLogP-1.05
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-1.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-Fluoro-2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one
CID 58122167
1-[2-(2-Oxobut-3-enoxy)ethoxy]but-3-en-2-one
CID 23591514
1-[2,3-Bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one
CID 58820787
1-(2-Butan-2-yloxyethoxy)but-3-en-2-one
CID 59775532
1-(2-Oxobut-3-enoxy)but-3-en-2-one
CID 88807152
3-Ethoxy-1-(2-methoxyethoxy)but-3-en-2-one
CID 162740720
CID 167361270
CID 167361270
1-(2-Methoxyethoxy)but-3-en-2-one
CID 108052774

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2,4-dioxobut-3-enoxy)ethoxy]ethoxy]but-1-ene-1,3-dione?
The IUPAC name of 4-[2-[2-(2,4-dioxobut-3-enoxy)ethoxy]ethoxy]but-1-ene-1,3-dione (CID 134893345) is 4-[2-[2-(2,4-dioxobut-3-enoxy)ethoxy]ethoxy]but-1-ene-1,3-dione.
What is the SMILES notation for 4-[2-[2-(2,4-dioxobut-3-enoxy)ethoxy]ethoxy]but-1-ene-1,3-dione?
The canonical SMILES for 4-[2-[2-(2,4-dioxobut-3-enoxy)ethoxy]ethoxy]but-1-ene-1,3-dione is O=C=CC(=O)COCCOCCOCC(=O)C=C=O.
What is the InChIKey of 4-[2-[2-(2,4-dioxobut-3-enoxy)ethoxy]ethoxy]but-1-ene-1,3-dione?
The InChIKey is NATWPFNWAUELGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7/c13-3-1-11(15)9-18-7-5-17-6-8-19-10-12(16)2-4-14/h1-2H,5-10H2.
What are the key properties of 4-[2-[2-(2,4-dioxobut-3-enoxy)ethoxy]ethoxy]but-1-ene-1,3-dione?
4-[2-[2-(2,4-dioxobut-3-enoxy)ethoxy]ethoxy]but-1-ene-1,3-dione has a molecular weight of 270.24 g/mol, XLogP of -1.05, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2,4-dioxobut-3-enoxy)ethoxy]ethoxy]but-1-ene-1,3-dione is sourced from PubChem (CID 134893345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).