1,1,1,2,2,3,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-3-hydroxynonan-4-one;2-methylprop-2-enoic acid

C13H7F17O4 — CID 87139873

IUPAC1,1,1,2,2,3,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-3-hydroxynonan-4-one;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.O=C(C(O)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9HF17O2.C4H6O2/c10-2(11,1(27)3(12,28)5(15,16)8(21,22)23)4(13,14)6(17,18)7(19,20)9(24,25)26;1-3(2)4(5)6/h28H;1H2,2H3,(H,5,6)
InChIKeyQQPZZZQBURAMSE-UHFFFAOYSA-N
MW550.16 g/mol
LogP5.16
Rot. Bonds7

About 1,1,1,2,2,3,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-3-hydroxynonan-4-one;2-methylprop-2-enoic acid

1,1,1,2,2,3,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-3-hydroxynonan-4-one;2-methylprop-2-enoic acid (PubChem CID 87139873) has the molecular formula C13H7F17O4 and a molecular weight of 550.16 g/mol. Its IUPAC name is 1,1,1,2,2,3,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-3-hydroxynonan-4-one;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name1,1,1,2,2,3,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-3-hydroxynonan-4-one;2-methylprop-2-enoic acid
PubChem CID87139873
Molecular FormulaC13H7F17O4
Molecular Weight550.16 g/mol
Exact Mass550.01
IUPAC Name1,1,1,2,2,3,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-3-hydroxynonan-4-one;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.O=C(C(O)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9HF17O2.C4H6O2/c10-2(11,1(27)3(12,28)5(15,16)8(21,22)23)4(13,14)6(17,18)7(19,20)9(24,25)26;1-3(2)4(5)6/h28H;1H2,2H3,(H,5,6)
InChIKeyQQPZZZQBURAMSE-UHFFFAOYSA-N
XLogP5.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.16
LogP ≤ 55.16
H-Bond Donors ≤ 52
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

2-methylprop-2-enoic acid;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,2-diol
CID 87359737
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-pentacontafluoropentacosan-13-one
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2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluoro(1,2-13C2)hexadecanoic acid
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alumane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
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silver;2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid
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CID 87197616
CID 87197616
CID 87771874
CID 87771874
methanol;2,2,3,3,4,4,5,5,5-nonafluoropentanoic acid
CID 175541225
chromium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid
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2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl chloride
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2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-3-hydroxynonan-4-one;2-methylprop-2-enoic acid?
The IUPAC name of 1,1,1,2,2,3,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-3-hydroxynonan-4-one;2-methylprop-2-enoic acid (CID 87139873) is 1,1,1,2,2,3,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-3-hydroxynonan-4-one;2-methylprop-2-enoic acid.
What is the SMILES notation for 1,1,1,2,2,3,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-3-hydroxynonan-4-one;2-methylprop-2-enoic acid?
The canonical SMILES for 1,1,1,2,2,3,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-3-hydroxynonan-4-one;2-methylprop-2-enoic acid is C=C(C)C(=O)O.O=C(C(O)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-3-hydroxynonan-4-one;2-methylprop-2-enoic acid?
The InChIKey is QQPZZZQBURAMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HF17O2.C4H6O2/c10-2(11,1(27)3(12,28)5(15,16)8(21,22)23)4(13,14)6(17,18)7(19,20)9(24,25)26;1-3(2)4(5)6/h28H;1H2,2H3,(H,5,6).
What are the key properties of 1,1,1,2,2,3,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-3-hydroxynonan-4-one;2-methylprop-2-enoic acid?
1,1,1,2,2,3,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-3-hydroxynonan-4-one;2-methylprop-2-enoic acid has a molecular weight of 550.16 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-3-hydroxynonan-4-one;2-methylprop-2-enoic acid is sourced from PubChem (CID 87139873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).