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

C12H15F5O4 — CID 139640295

IUPAC(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid
SMILESCC(C)(C)C(C)(OC(=O)/C=C\C(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F5O4/c1-9(2,3)10(4,11(13,14)12(15,16)17)21-8(20)6-5-7(18)19/h5-6H,1-4H3,(H,18,19)/b6-5-
InChIKeyNYTAUVIYSSKPCX-WAYWQWQTSA-N
MW318.24 g/mol
LogP3.17
Rot. Bonds4

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

(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid (PubChem CID 139640295) has the molecular formula C12H15F5O4 and a molecular weight of 318.24 g/mol. Its IUPAC name is (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid
PubChem CID139640295
Molecular FormulaC12H15F5O4
Molecular Weight318.24 g/mol
Exact Mass318.09
IUPAC Name(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid
SMILESCC(C)(C)C(C)(OC(=O)/C=C\C(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F5O4/c1-9(2,3)10(4,11(13,14)12(15,16)17)21-8(20)6-5-7(18)19/h5-6H,1-4H3,(H,18,19)/b6-5-
InChIKeyNYTAUVIYSSKPCX-WAYWQWQTSA-N
XLogP3.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.17
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-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid with MolForge

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Related Compounds

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-(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
bis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate
CID 88503638
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
bis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate
CID 88614543
4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid
CID 154327558
(Z)-4-(2,3-dimethylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88826298
bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate
CID 173040296
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid
CID 139640278
4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid
CID 90945500
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
bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate
CID 87522002

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid (CID 139640295) is (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid is CC(C)(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-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid?
The InChIKey is NYTAUVIYSSKPCX-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H15F5O4/c1-9(2,3)10(4,11(13,14)12(15,16)17)21-8(20)6-5-7(18)19/h5-6H,1-4H3,(H,18,19)/b6-5-.
What are the key properties of (Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid?
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid has a molecular weight of 318.24 g/mol, XLogP of 3.17, 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-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid is sourced from PubChem (CID 139640295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).