1-[3-(1,1-difluoro-2-oxobut-3-enoxy)propoxy]-1,1-difluorobut-3-en-2-one

C11H12F4O4 — CID 162215109

IUPAC1-[3-(1,1-difluoro-2-oxobut-3-enoxy)propoxy]-1,1-difluorobut-3-en-2-one
SMILESC=CC(=O)C(F)(F)OCCCOC(F)(F)C(=O)C=C
InChIInChI=1S/C11H12F4O4/c1-3-8(16)10(12,13)18-6-5-7-19-11(14,15)9(17)4-2/h3-4H,1-2,5-7H2
InChIKeySSKVERUJHUUJNG-UHFFFAOYSA-N
MW284.21 g/mol
LogP2.11
Rot. Bonds10

About 1-[3-(1,1-difluoro-2-oxobut-3-enoxy)propoxy]-1,1-difluorobut-3-en-2-one

1-[3-(1,1-difluoro-2-oxobut-3-enoxy)propoxy]-1,1-difluorobut-3-en-2-one (PubChem CID 162215109) has the molecular formula C11H12F4O4 and a molecular weight of 284.21 g/mol. Its IUPAC name is 1-[3-(1,1-difluoro-2-oxobut-3-enoxy)propoxy]-1,1-difluorobut-3-en-2-one.

Molecular Properties

Compound Name1-[3-(1,1-difluoro-2-oxobut-3-enoxy)propoxy]-1,1-difluorobut-3-en-2-one
PubChem CID162215109
Molecular FormulaC11H12F4O4
Molecular Weight284.21 g/mol
Exact Mass284.07
IUPAC Name1-[3-(1,1-difluoro-2-oxobut-3-enoxy)propoxy]-1,1-difluorobut-3-en-2-one
SMILESC=CC(=O)C(F)(F)OCCCOC(F)(F)C(=O)C=C
InChIInChI=1S/C11H12F4O4/c1-3-8(16)10(12,13)18-6-5-7-19-11(14,15)9(17)4-2/h3-4H,1-2,5-7H2
InChIKeySSKVERUJHUUJNG-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 52.11
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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Related Compounds

4,4-difluoropent-1-en-3-one
CID 89392918
4,4-difluorohexa-1,5-dien-3-one
CID 54144679
ethenol;5-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)pentyl prop-2-enoate
CID 91459836
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
[5,5-di(prop-2-enoyl)-9-prop-2-enoyloxynonyl] prop-2-enoate
CID 159187319
2,2-difluoro-2-nonoxyacetate
CID 164747328
2,2,3,4,4-pentafluoro-3-prop-2-enoxypentanedioic acid
CID 88753540
[1-hydroxy-1-(3-methoxypropoxy)-2,2-dimethylpropyl] prop-2-enoate
CID 141177107
methyl 4-oxo-2-(trifluoromethyl)hex-5-enoate
CID 91926714
6,6,6-trifluorohex-4-enyl prop-2-enoate
CID 175221470
ethyl 2,2-difluoro-2-heptoxyacetate
CID 66452205
2-ethoxy-2-methyl-3-oxopent-4-enoic acid
CID 174884314

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoro-2-oxobut-3-enoxy)propoxy]-1,1-difluorobut-3-en-2-one?
The IUPAC name of 1-[3-(1,1-difluoro-2-oxobut-3-enoxy)propoxy]-1,1-difluorobut-3-en-2-one (CID 162215109) is 1-[3-(1,1-difluoro-2-oxobut-3-enoxy)propoxy]-1,1-difluorobut-3-en-2-one.
What is the SMILES notation for 1-[3-(1,1-difluoro-2-oxobut-3-enoxy)propoxy]-1,1-difluorobut-3-en-2-one?
The canonical SMILES for 1-[3-(1,1-difluoro-2-oxobut-3-enoxy)propoxy]-1,1-difluorobut-3-en-2-one is C=CC(=O)C(F)(F)OCCCOC(F)(F)C(=O)C=C.
What is the InChIKey of 1-[3-(1,1-difluoro-2-oxobut-3-enoxy)propoxy]-1,1-difluorobut-3-en-2-one?
The InChIKey is SSKVERUJHUUJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4O4/c1-3-8(16)10(12,13)18-6-5-7-19-11(14,15)9(17)4-2/h3-4H,1-2,5-7H2.
What are the key properties of 1-[3-(1,1-difluoro-2-oxobut-3-enoxy)propoxy]-1,1-difluorobut-3-en-2-one?
1-[3-(1,1-difluoro-2-oxobut-3-enoxy)propoxy]-1,1-difluorobut-3-en-2-one has a molecular weight of 284.21 g/mol, XLogP of 2.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluoro-2-oxobut-3-enoxy)propoxy]-1,1-difluorobut-3-en-2-one is sourced from PubChem (CID 162215109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).