1-[2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one

C15H20O6 — CID 58820787

IUPAC1-[2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one
SMILESC=CC(=O)COCC(COCC(=O)C=C)OCC(=O)C=C
InChIInChI=1S/C15H20O6/c1-4-12(16)7-19-10-15(21-9-14(18)6-3)11-20-8-13(17)5-2/h4-6,15H,1-3,7-11H2
InChIKeyAUEKDYCNXJJXGJ-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.67
Rot. Bonds14

About 1-[2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one

1-[2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one (PubChem CID 58820787) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-[2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one.

Molecular Properties

Compound Name1-[2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one
PubChem CID58820787
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name1-[2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one
SMILESC=CC(=O)COCC(COCC(=O)C=C)OCC(=O)C=C
InChIInChI=1S/C15H20O6/c1-4-12(16)7-19-10-15(21-9-14(18)6-3)11-20-8-13(17)5-2/h4-6,15H,1-3,7-11H2
InChIKeyAUEKDYCNXJJXGJ-UHFFFAOYSA-N
XLogP0.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one?
The IUPAC name of 1-[2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one (CID 58820787) is 1-[2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one.
What is the SMILES notation for 1-[2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one?
The canonical SMILES for 1-[2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one is C=CC(=O)COCC(COCC(=O)C=C)OCC(=O)C=C.
What is the InChIKey of 1-[2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one?
The InChIKey is AUEKDYCNXJJXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-4-12(16)7-19-10-15(21-9-14(18)6-3)11-20-8-13(17)5-2/h4-6,15H,1-3,7-11H2.
What are the key properties of 1-[2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one?
1-[2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one has a molecular weight of 296.32 g/mol, XLogP of 0.67, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one is sourced from PubChem (CID 58820787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).