2,2,3,3,4,4-hexafluorododecanoic acid;5-hydroxybenzene-1,3-dicarboxylic acid

C20H24F6O7 — CID 158629682

IUPAC2,2,3,3,4,4-hexafluorododecanoic acid;5-hydroxybenzene-1,3-dicarboxylic acid
SMILESCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(=O)O.O=C(O)c1cc(O)cc(C(=O)O)c1
InChIInChI=1S/C12H18F6O2.C8H6O5/c1-2-3-4-5-6-7-8-10(13,14)12(17,18)11(15,16)9(19)20;9-6-2-4(7(10)11)1-5(3-6)8(12)13/h2-8H2,1H3,(H,19,20);1-3,9H,(H,10,11)(H,12,13)
InChIKeyHZANMCDITOGOOO-UHFFFAOYSA-N
MW490.39 g/mol
LogP5.52
Rot. Bonds12

About 2,2,3,3,4,4-hexafluorododecanoic acid;5-hydroxybenzene-1,3-dicarboxylic acid

2,2,3,3,4,4-hexafluorododecanoic acid;5-hydroxybenzene-1,3-dicarboxylic acid (PubChem CID 158629682) has the molecular formula C20H24F6O7 and a molecular weight of 490.39 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluorododecanoic acid;5-hydroxybenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluorododecanoic acid;5-hydroxybenzene-1,3-dicarboxylic acid
PubChem CID158629682
Molecular FormulaC20H24F6O7
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC Name2,2,3,3,4,4-hexafluorododecanoic acid;5-hydroxybenzene-1,3-dicarboxylic acid
SMILESCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(=O)O.O=C(O)c1cc(O)cc(C(=O)O)c1
InChIInChI=1S/C12H18F6O2.C8H6O5/c1-2-3-4-5-6-7-8-10(13,14)12(17,18)11(15,16)9(19)20;9-6-2-4(7(10)11)1-5(3-6)8(12)13/h2-8H2,1H3,(H,19,20);1-3,9H,(H,10,11)(H,12,13)
InChIKeyHZANMCDITOGOOO-UHFFFAOYSA-N
XLogP5.52
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.39
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3,4,4,18-heptafluorooctadecanoic acid
CID 139914542
2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid
CID 88617652
benzene-1,3,5-tricarboxylic acid;tris(heptanamide)
CID 67992233
benzene-1,3,5-tricarboxylic acid;tris(octanamide)
CID 67992226
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-hexadecafluorohexacosane
CID 89419205
2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol
CID 151575532
hexadecane;4-hydroxybenzoic acid
CID 66671223
5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid
CID 101262473
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,2-difluoroheptanoic acid
CID 14928309
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
1,1,1,2,2,3,3-heptafluoroicosane
CID 98452405

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluorododecanoic acid;5-hydroxybenzene-1,3-dicarboxylic acid?
The IUPAC name of 2,2,3,3,4,4-hexafluorododecanoic acid;5-hydroxybenzene-1,3-dicarboxylic acid (CID 158629682) is 2,2,3,3,4,4-hexafluorododecanoic acid;5-hydroxybenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexafluorododecanoic acid;5-hydroxybenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2,2,3,3,4,4-hexafluorododecanoic acid;5-hydroxybenzene-1,3-dicarboxylic acid is CCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(=O)O.O=C(O)c1cc(O)cc(C(=O)O)c1.
What is the InChIKey of 2,2,3,3,4,4-hexafluorododecanoic acid;5-hydroxybenzene-1,3-dicarboxylic acid?
The InChIKey is HZANMCDITOGOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6O2.C8H6O5/c1-2-3-4-5-6-7-8-10(13,14)12(17,18)11(15,16)9(19)20;9-6-2-4(7(10)11)1-5(3-6)8(12)13/h2-8H2,1H3,(H,19,20);1-3,9H,(H,10,11)(H,12,13).
What are the key properties of 2,2,3,3,4,4-hexafluorododecanoic acid;5-hydroxybenzene-1,3-dicarboxylic acid?
2,2,3,3,4,4-hexafluorododecanoic acid;5-hydroxybenzene-1,3-dicarboxylic acid has a molecular weight of 490.39 g/mol, XLogP of 5.52, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexafluorododecanoic acid;5-hydroxybenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 158629682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).