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

C17H24O6 — CID 21353310

IUPAC1-[2-(2-oxobut-3-enoxy)-2-(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one
SMILESC=CC(=O)COCC(CC)(COCC(=O)C=C)OCC(=O)C=C
InChIInChI=1S/C17H24O6/c1-5-14(18)9-21-12-17(8-4,23-11-16(20)7-3)13-22-10-15(19)6-2/h5-7H,1-3,8-13H2,4H3
InChIKeyYYUUPRVZXWFXER-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.45
Rot. Bonds15

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

1-[2-(2-oxobut-3-enoxy)-2-(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one (PubChem CID 21353310) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is 1-[2-(2-oxobut-3-enoxy)-2-(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-(2-oxobut-3-enoxy)-2-(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one
PubChem CID21353310
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name1-[2-(2-oxobut-3-enoxy)-2-(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one
SMILESC=CC(=O)COCC(CC)(COCC(=O)C=C)OCC(=O)C=C
InChIInChI=1S/C17H24O6/c1-5-14(18)9-21-12-17(8-4,23-11-16(20)7-3)13-22-10-15(19)6-2/h5-7H,1-3,8-13H2,4H3
InChIKeyYYUUPRVZXWFXER-UHFFFAOYSA-N
XLogP1.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(2-oxobut-3-enoxy)-2-(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-oxobut-3-enoxy)-2-(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one?
The IUPAC name of 1-[2-(2-oxobut-3-enoxy)-2-(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one (CID 21353310) is 1-[2-(2-oxobut-3-enoxy)-2-(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one.
What is the SMILES notation for 1-[2-(2-oxobut-3-enoxy)-2-(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one?
The canonical SMILES for 1-[2-(2-oxobut-3-enoxy)-2-(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one is C=CC(=O)COCC(CC)(COCC(=O)C=C)OCC(=O)C=C.
What is the InChIKey of 1-[2-(2-oxobut-3-enoxy)-2-(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one?
The InChIKey is YYUUPRVZXWFXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-5-14(18)9-21-12-17(8-4,23-11-16(20)7-3)13-22-10-15(19)6-2/h5-7H,1-3,8-13H2,4H3.
What are the key properties of 1-[2-(2-oxobut-3-enoxy)-2-(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one?
1-[2-(2-oxobut-3-enoxy)-2-(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one has a molecular weight of 324.37 g/mol, XLogP of 1.45, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-oxobut-3-enoxy)-2-(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one is sourced from PubChem (CID 21353310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).