3-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid

C14H7F11O3 — CID 139811392

IUPAC3-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid
SMILESCc1cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)O)c1
InChIInChI=1S/C14H7F11O3/c1-5-2-6(10(26)27)4-7(3-5)28-9(16)8(15)11(17,18)12(19,20)13(21,22)14(23,24)25/h2-4H,1H3,(H,26,27)
InChIKeyKEYTUPSCPXTCLS-UHFFFAOYSA-N
MW432.19 g/mol
LogP5.65
Rot. Bonds6

About 3-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid

3-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid (PubChem CID 139811392) has the molecular formula C14H7F11O3 and a molecular weight of 432.19 g/mol. Its IUPAC name is 3-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid.

Molecular Properties

Compound Name3-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid
PubChem CID139811392
Molecular FormulaC14H7F11O3
Molecular Weight432.19 g/mol
Exact Mass432.02
IUPAC Name3-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid
SMILESCc1cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)O)c1
InChIInChI=1S/C14H7F11O3/c1-5-2-6(10(26)27)4-7(3-5)28-9(16)8(15)11(17,18)12(19,20)13(21,22)14(23,24)25/h2-4H,1H3,(H,26,27)
InChIKeyKEYTUPSCPXTCLS-UHFFFAOYSA-N
XLogP5.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.19
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid
CID 139811395
(3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71672411
2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)terephthalic acid
CID 54240520
2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid
CID 139811436
CID 162322327
CID 162322327
[3-(hydroxymethyl)-4-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol
CID 139647942
4-methyl-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine
CID 150593958
4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzenesulfonic acid
CID 165364616
3-benzoyloxy-5-methylbenzoic acid
CID 54219565
4-chloro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,3-dicarbonyl chloride
CID 139620920
3-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline
CID 139811454
butyl N-[3-(butoxycarbonylamino)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate
CID 54526544

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid?
The IUPAC name of 3-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid (CID 139811392) is 3-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid.
What is the SMILES notation for 3-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid?
The canonical SMILES for 3-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid is Cc1cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)O)c1.
What is the InChIKey of 3-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid?
The InChIKey is KEYTUPSCPXTCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F11O3/c1-5-2-6(10(26)27)4-7(3-5)28-9(16)8(15)11(17,18)12(19,20)13(21,22)14(23,24)25/h2-4H,1H3,(H,26,27).
What are the key properties of 3-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid?
3-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid has a molecular weight of 432.19 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid is sourced from PubChem (CID 139811392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).