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

C11H16O4 — CID 162215108

IUPAC1-[3-(2-oxobut-3-enoxy)propoxy]but-3-en-2-one
SMILESC=CC(=O)COCCCOCC(=O)C=C
InChIInChI=1S/C11H16O4/c1-3-10(12)8-14-6-5-7-15-9-11(13)4-2/h3-4H,1-2,5-9H2
InChIKeyNOFDGETUNRBEIC-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.92
Rot. Bonds10

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

1-[3-(2-oxobut-3-enoxy)propoxy]but-3-en-2-one (PubChem CID 162215108) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 1-[3-(2-oxobut-3-enoxy)propoxy]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-(2-oxobut-3-enoxy)propoxy]but-3-en-2-one
PubChem CID162215108
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name1-[3-(2-oxobut-3-enoxy)propoxy]but-3-en-2-one
SMILESC=CC(=O)COCCCOCC(=O)C=C
InChIInChI=1S/C11H16O4/c1-3-10(12)8-14-6-5-7-15-9-11(13)4-2/h3-4H,1-2,5-9H2
InChIKeyNOFDGETUNRBEIC-UHFFFAOYSA-N
XLogP0.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-oxobut-3-enoxy)propoxy]but-3-en-2-one?
The IUPAC name of 1-[3-(2-oxobut-3-enoxy)propoxy]but-3-en-2-one (CID 162215108) is 1-[3-(2-oxobut-3-enoxy)propoxy]but-3-en-2-one.
What is the SMILES notation for 1-[3-(2-oxobut-3-enoxy)propoxy]but-3-en-2-one?
The canonical SMILES for 1-[3-(2-oxobut-3-enoxy)propoxy]but-3-en-2-one is C=CC(=O)COCCCOCC(=O)C=C.
What is the InChIKey of 1-[3-(2-oxobut-3-enoxy)propoxy]but-3-en-2-one?
The InChIKey is NOFDGETUNRBEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-10(12)8-14-6-5-7-15-9-11(13)4-2/h3-4H,1-2,5-9H2.
What are the key properties of 1-[3-(2-oxobut-3-enoxy)propoxy]but-3-en-2-one?
1-[3-(2-oxobut-3-enoxy)propoxy]but-3-en-2-one has a molecular weight of 212.24 g/mol, XLogP of 0.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-oxobut-3-enoxy)propoxy]but-3-en-2-one is sourced from PubChem (CID 162215108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).