4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid

C10H12F4O4 — CID 154119154

IUPAC4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid
SMILESCC(C)C(F)(F)C(F)(F)COC(=O)C=CC(=O)O
InChIInChI=1S/C10H12F4O4/c1-6(2)10(13,14)9(11,12)5-18-8(17)4-3-7(15)16/h3-4,6H,5H2,1-2H3,(H,15,16)
InChIKeyWIJFSCDPCHRVPP-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.10
Rot. Bonds6

About 4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid

4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid (PubChem CID 154119154) has the molecular formula C10H12F4O4 and a molecular weight of 272.19 g/mol. Its IUPAC name is 4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid
PubChem CID154119154
Molecular FormulaC10H12F4O4
Molecular Weight272.19 g/mol
Exact Mass272.07
IUPAC Name4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid
SMILESCC(C)C(F)(F)C(F)(F)COC(=O)C=CC(=O)O
InChIInChI=1S/C10H12F4O4/c1-6(2)10(13,14)9(11,12)5-18-8(17)4-3-7(15)16/h3-4,6H,5H2,1-2H3,(H,15,16)
InChIKeyWIJFSCDPCHRVPP-UHFFFAOYSA-N
XLogP2.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3-cyclohexyl-2,2,3,3-tetrafluoropropoxy)-4-oxobut-2-enoic acid
CID 88614855
(E)-4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 19785755
4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 54331608
bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate
CID 73182527
4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid
CID 54510502
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778
(E)-4-(2-hydroxy-3,3,4-trimethylpentoxy)-4-oxobut-2-enoic acid
CID 139651963
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837
(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid (CID 154119154) is 4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid is CC(C)C(F)(F)C(F)(F)COC(=O)C=CC(=O)O.
What is the InChIKey of 4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid?
The InChIKey is WIJFSCDPCHRVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4O4/c1-6(2)10(13,14)9(11,12)5-18-8(17)4-3-7(15)16/h3-4,6H,5H2,1-2H3,(H,15,16).
What are the key properties of 4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid?
4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid has a molecular weight of 272.19 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid is sourced from PubChem (CID 154119154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).