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

C15H10F16O4 — CID 173354710

IUPAC4-(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
SMILESCC(C)C(F)(OC(=O)C=CC(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H10F16O4/c1-5(2)8(16,35-7(34)4-3-6(32)33)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)31/h3-5H,1-2H3,(H,32,33)
InChIKeyBORGYHVCMJKVBP-UHFFFAOYSA-N
MW558.21 g/mol
LogP5.87
Rot. Bonds10

About 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

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 (PubChem CID 173354710) has the molecular formula C15H10F16O4 and a molecular weight of 558.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID173354710
Molecular FormulaC15H10F16O4
Molecular Weight558.21 g/mol
Exact Mass558.03
IUPAC Name4-(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
SMILESCC(C)C(F)(OC(=O)C=CC(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H10F16O4/c1-5(2)8(16,35-7(34)4-3-6(32)33)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)31/h3-5H,1-2H3,(H,32,33)
InChIKeyBORGYHVCMJKVBP-UHFFFAOYSA-N
XLogP5.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.21
LogP ≤ 55.87
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-(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 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
bis(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-nonadecafluoro-2-methyldodecan-3-yl) (E)-but-2-enedioate
CID 87227858
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-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid
CID 139640295
bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate
CID 173040296
bis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate
CID 88503638
(Z)-4-(2,3-dimethylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88826298
4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid
CID 90945500
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid
CID 139640262
4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid
CID 154327558
1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 88503706
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(F)(OC(=O)C=CC(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BORGYHVCMJKVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F16O4/c1-5(2)8(16,35-7(34)4-3-6(32)33)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)31/h3-5H,1-2H3,(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 558.21 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173354710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).