1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl 4-hydroxybenzoate

C16H5F19O3 — CID 54161134

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl 4-hydroxybenzoate
SMILESO=C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C16H5F19O3/c17-8(18,9(19,20)11(23,24)13(27,28)15(31,32)33)10(21,22)12(25,26)14(29,30)16(34,35)38-7(37)5-1-3-6(36)4-2-5/h1-4,36H
InChIKeyOOLZIZQJTADSIV-UHFFFAOYSA-N
MW606.18 g/mol
LogP7.15
Rot. Bonds9

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl 4-hydroxybenzoate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl 4-hydroxybenzoate (PubChem CID 54161134) has the molecular formula C16H5F19O3 and a molecular weight of 606.18 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl 4-hydroxybenzoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl 4-hydroxybenzoate
PubChem CID54161134
Molecular FormulaC16H5F19O3
Molecular Weight606.18 g/mol
Exact Mass605.99
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl 4-hydroxybenzoate
SMILESO=C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C16H5F19O3/c17-8(18,9(19,20)11(23,24)13(27,28)15(31,32)33)10(21,22)12(25,26)14(29,30)16(34,35)38-7(37)5-1-3-6(36)4-2-5/h1-4,36H
InChIKeyOOLZIZQJTADSIV-UHFFFAOYSA-N
XLogP7.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.18
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl 4-hydroxybenzoate
CID 139711374
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl 2,2,2-trifluoroacetate
CID 11039479
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate
CID 178076325
methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate
CID 71320857
bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate
CID 173040296
bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate
CID 162538080
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
3,3,3-trifluoroprop-1-en-2-yl 4-(4-hydroxyphenyl)benzoate
CID 67745909
1,1,2,2,3,3,3-heptafluoropropyl 2-phenylprop-2-enoate
CID 140592112
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecyl prop-2-enoate
CID 20977299

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl 4-hydroxybenzoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl 4-hydroxybenzoate (CID 54161134) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl 4-hydroxybenzoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl 4-hydroxybenzoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl 4-hydroxybenzoate is O=C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(O)cc1.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl 4-hydroxybenzoate?
The InChIKey is OOLZIZQJTADSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H5F19O3/c17-8(18,9(19,20)11(23,24)13(27,28)15(31,32)33)10(21,22)12(25,26)14(29,30)16(34,35)38-7(37)5-1-3-6(36)4-2-5/h1-4,36H.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl 4-hydroxybenzoate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl 4-hydroxybenzoate has a molecular weight of 606.18 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl 4-hydroxybenzoate is sourced from PubChem (CID 54161134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).