(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid

C11H13F5O4 — CID 139640278

IUPAC(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid
SMILESCC(C)(C)C(OC(=O)/C=C\C(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F5O4/c1-9(2,3)8(10(12,13)11(14,15)16)20-7(19)5-4-6(17)18/h4-5,8H,1-3H3,(H,17,18)/b5-4-
InChIKeyMWDUGEFCVDGOCA-PLNGDYQASA-N
MW304.21 g/mol
LogP2.78
Rot. Bonds4

About (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid

(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid (PubChem CID 139640278) has the molecular formula C11H13F5O4 and a molecular weight of 304.21 g/mol. Its IUPAC name is (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid
PubChem CID139640278
Molecular FormulaC11H13F5O4
Molecular Weight304.21 g/mol
Exact Mass304.07
IUPAC Name(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid
SMILESCC(C)(C)C(OC(=O)/C=C\C(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F5O4/c1-9(2,3)8(10(12,13)11(14,15)16)20-7(19)5-4-6(17)18/h4-5,8H,1-3H3,(H,17,18)/b5-4-
InChIKeyMWDUGEFCVDGOCA-PLNGDYQASA-N
XLogP2.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.78
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'}

Analyze (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid
CID 154327558
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid
CID 139640262
bis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate
CID 88614544
4-oxo-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methyldecan-3-yl)oxybut-2-enoic acid
CID 154284846
4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 175736574
4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2,3-dimethylundecan-3-yl)oxy-4-oxobut-2-enoic acid
CID 173290785
(E)-4-(3-methylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88603317
(Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid
CID 174546881
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid
CID 139640295
(E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid
CID 150003529
(Z)-4-(2,3-dimethylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88826298
[1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate
CID 87803092

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid (CID 139640278) is (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid is CC(C)(C)C(OC(=O)/C=C\C(=O)O)C(F)(F)C(F)(F)F.
What is the InChIKey of (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid?
The InChIKey is MWDUGEFCVDGOCA-PLNGDYQASA-N. The full InChI is InChI=1S/C11H13F5O4/c1-9(2,3)8(10(12,13)11(14,15)16)20-7(19)5-4-6(17)18/h4-5,8H,1-3H3,(H,17,18)/b5-4-.
What are the key properties of (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid?
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid has a molecular weight of 304.21 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid is sourced from PubChem (CID 139640278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).