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

C10H11F5O4 — CID 139640262

IUPAC(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid
SMILESCC(C)C(OC(=O)/C=C\C(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F5O4/c1-5(2)8(9(11,12)10(13,14)15)19-7(18)4-3-6(16)17/h3-5,8H,1-2H3,(H,16,17)/b4-3-
InChIKeyQPDZGVKFSBRKRY-ARJAWSKDSA-N
MW290.18 g/mol
LogP2.39
Rot. Bonds5

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

(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid (PubChem CID 139640262) has the molecular formula C10H11F5O4 and a molecular weight of 290.18 g/mol. Its IUPAC name is (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid
PubChem CID139640262
Molecular FormulaC10H11F5O4
Molecular Weight290.18 g/mol
Exact Mass290.06
IUPAC Name(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid
SMILESCC(C)C(OC(=O)/C=C\C(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F5O4/c1-5(2)8(9(11,12)10(13,14)15)19-7(18)4-3-6(16)17/h3-5,8H,1-2H3,(H,16,17)/b4-3-
InChIKeyQPDZGVKFSBRKRY-ARJAWSKDSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.39
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

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
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid
CID 139640278
4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid
CID 154327558
(E)-4-(3-methylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88603317
4-(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-methyldecan-3-yl)oxy-4-oxobut-2-enoic acid
CID 173354710
4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 175736574
(1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate
CID 141084105
(Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid
CID 174546881
(Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88513418
4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid
CID 154119154
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
4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid
CID 171145916

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid (CID 139640262) is (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid is CC(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-methylpentan-3-yl)oxybut-2-enoic acid?
The InChIKey is QPDZGVKFSBRKRY-ARJAWSKDSA-N. The full InChI is InChI=1S/C10H11F5O4/c1-5(2)8(9(11,12)10(13,14)15)19-7(18)4-3-6(16)17/h3-5,8H,1-2H3,(H,16,17)/b4-3-.
What are the key properties of (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid?
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid has a molecular weight of 290.18 g/mol, XLogP of 2.39, 5 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-methylpentan-3-yl)oxybut-2-enoic acid is sourced from PubChem (CID 139640262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).