4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid

C12H13F7O4 — CID 154327558

IUPAC4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid
SMILESCC(C)(C)C(OC(=O)C=CC(=O)O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F7O4/c1-9(2,3)8(23-7(22)5-4-6(20)21)10(13,14)11(15,16)12(17,18)19/h4-5,8H,1-3H3,(H,20,21)
InChIKeyBDBAHXHGSMKTFU-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.42
Rot. Bonds5

About 4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid

4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid (PubChem CID 154327558) has the molecular formula C12H13F7O4 and a molecular weight of 354.22 g/mol. Its IUPAC name is 4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid
PubChem CID154327558
Molecular FormulaC12H13F7O4
Molecular Weight354.22 g/mol
Exact Mass354.07
IUPAC Name4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid
SMILESCC(C)(C)C(OC(=O)C=CC(=O)O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F7O4/c1-9(2,3)8(23-7(22)5-4-6(20)21)10(13,14)11(15,16)12(17,18)19/h4-5,8H,1-3H3,(H,20,21)
InChIKeyBDBAHXHGSMKTFU-UHFFFAOYSA-N
XLogP3.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.42
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 4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid
CID 139640278
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
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid
CID 139640262
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-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 175736574
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid
CID 139640295
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
(E)-4-(3-methylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88603317
(Z)-4-(2,3-dimethylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88826298
(Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid
CID 174546881
(E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid
CID 150003529

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid (CID 154327558) is 4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid is CC(C)(C)C(OC(=O)C=CC(=O)O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid?
The InChIKey is BDBAHXHGSMKTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F7O4/c1-9(2,3)8(23-7(22)5-4-6(20)21)10(13,14)11(15,16)12(17,18)19/h4-5,8H,1-3H3,(H,20,21).
What are the key properties of 4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid?
4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid has a molecular weight of 354.22 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 154327558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).