4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butanoic acid

C19H24F6O4 — CID 122181380

IUPAC4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butanoic acid
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCC(=O)O
InChIInChI=1S/C19H24F6O4/c1-3-6-12-10-14(17(28,18(20,21)22)19(23,24)25)11-13(7-4-2)16(12)29-9-5-8-15(26)27/h10-11,28H,3-9H2,1-2H3,(H,26,27)
InChIKeyJOLUEAVJLHHISJ-UHFFFAOYSA-N
MW430.39 g/mol
LogP5.15
Rot. Bonds10

About 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butanoic acid

4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butanoic acid (PubChem CID 122181380) has the molecular formula C19H24F6O4 and a molecular weight of 430.39 g/mol. Its IUPAC name is 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butanoic acid
PubChem CID122181380
Molecular FormulaC19H24F6O4
Molecular Weight430.39 g/mol
Exact Mass430.16
IUPAC Name4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butanoic acid
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCC(=O)O
InChIInChI=1S/C19H24F6O4/c1-3-6-12-10-14(17(28,18(20,21)22)19(23,24)25)11-13(7-4-2)16(12)29-9-5-8-15(26)27/h10-11,28H,3-9H2,1-2H3,(H,26,27)
InChIKeyJOLUEAVJLHHISJ-UHFFFAOYSA-N
XLogP5.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.39
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butanoic acid?
The IUPAC name of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butanoic acid (CID 122181380) is 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butanoic acid?
The canonical SMILES for 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butanoic acid is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCC(=O)O.
What is the InChIKey of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butanoic acid?
The InChIKey is JOLUEAVJLHHISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F6O4/c1-3-6-12-10-14(17(28,18(20,21)22)19(23,24)25)11-13(7-4-2)16(12)29-9-5-8-15(26)27/h10-11,28H,3-9H2,1-2H3,(H,26,27).
What are the key properties of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butanoic acid?
4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butanoic acid has a molecular weight of 430.39 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butanoic acid is sourced from PubChem (CID 122181380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).