1-[2-(4-butan-2-yloxybutoxy)ethoxy]-1,1-difluoro-3-methylbut-3-en-2-one

C15H26F2O4 — CID 142609671

IUPAC1-[2-(4-butan-2-yloxybutoxy)ethoxy]-1,1-difluoro-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)C(F)(F)OCCOCCCCOC(C)CC
InChIInChI=1S/C15H26F2O4/c1-5-13(4)20-9-7-6-8-19-10-11-21-15(16,17)14(18)12(2)3/h13H,2,5-11H2,1,3-4H3
InChIKeyXQLSJNVLCGURII-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.35
Rot. Bonds13

About 1-[2-(4-butan-2-yloxybutoxy)ethoxy]-1,1-difluoro-3-methylbut-3-en-2-one

1-[2-(4-butan-2-yloxybutoxy)ethoxy]-1,1-difluoro-3-methylbut-3-en-2-one (PubChem CID 142609671) has the molecular formula C15H26F2O4 and a molecular weight of 308.37 g/mol. Its IUPAC name is 1-[2-(4-butan-2-yloxybutoxy)ethoxy]-1,1-difluoro-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-[2-(4-butan-2-yloxybutoxy)ethoxy]-1,1-difluoro-3-methylbut-3-en-2-one
PubChem CID142609671
Molecular FormulaC15H26F2O4
Molecular Weight308.37 g/mol
Exact Mass308.18
IUPAC Name1-[2-(4-butan-2-yloxybutoxy)ethoxy]-1,1-difluoro-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)C(F)(F)OCCOCCCCOC(C)CC
InChIInChI=1S/C15H26F2O4/c1-5-13(4)20-9-7-6-8-19-10-11-21-15(16,17)14(18)12(2)3/h13H,2,5-11H2,1,3-4H3
InChIKeyXQLSJNVLCGURII-UHFFFAOYSA-N
XLogP3.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.35
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-[2-(4-butan-2-yloxybutoxy)ethoxy]-1,1-difluoro-3-methylbut-3-en-2-one?
The IUPAC name of 1-[2-(4-butan-2-yloxybutoxy)ethoxy]-1,1-difluoro-3-methylbut-3-en-2-one (CID 142609671) is 1-[2-(4-butan-2-yloxybutoxy)ethoxy]-1,1-difluoro-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-[2-(4-butan-2-yloxybutoxy)ethoxy]-1,1-difluoro-3-methylbut-3-en-2-one?
The canonical SMILES for 1-[2-(4-butan-2-yloxybutoxy)ethoxy]-1,1-difluoro-3-methylbut-3-en-2-one is C=C(C)C(=O)C(F)(F)OCCOCCCCOC(C)CC.
What is the InChIKey of 1-[2-(4-butan-2-yloxybutoxy)ethoxy]-1,1-difluoro-3-methylbut-3-en-2-one?
The InChIKey is XQLSJNVLCGURII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2O4/c1-5-13(4)20-9-7-6-8-19-10-11-21-15(16,17)14(18)12(2)3/h13H,2,5-11H2,1,3-4H3.
What are the key properties of 1-[2-(4-butan-2-yloxybutoxy)ethoxy]-1,1-difluoro-3-methylbut-3-en-2-one?
1-[2-(4-butan-2-yloxybutoxy)ethoxy]-1,1-difluoro-3-methylbut-3-en-2-one has a molecular weight of 308.37 g/mol, XLogP of 3.35, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butan-2-yloxybutoxy)ethoxy]-1,1-difluoro-3-methylbut-3-en-2-one is sourced from PubChem (CID 142609671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).