(3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate

C17H9F17O2 — CID 71672411

IUPAC(3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
SMILESCc1cc(C)cc(OC(=O)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)c1
InChIInChI=1S/C17H9F17O2/c1-6-3-7(2)5-8(4-6)36-9(35)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3-5H,1-2H3
InChIKeyRGBXZXVRLDTIJB-UHFFFAOYSA-N
MW568.22 g/mol
LogP7.22
Rot. Bonds8

About (3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate

(3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate (PubChem CID 71672411) has the molecular formula C17H9F17O2 and a molecular weight of 568.22 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
PubChem CID71672411
Molecular FormulaC17H9F17O2
Molecular Weight568.22 g/mol
Exact Mass568.03
IUPAC Name(3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
SMILESCc1cc(C)cc(OC(=O)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)c1
InChIInChI=1S/C17H9F17O2/c1-6-3-7(2)5-8(4-6)36-9(35)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3-5H,1-2H3
InChIKeyRGBXZXVRLDTIJB-UHFFFAOYSA-N
XLogP7.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.22
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylphenyl) 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 71672248
3-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid
CID 139811392
(3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 532724
(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 532392
dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
CID 2737119
(3,5-dimethylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate
CID 71672361
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononaneperoxoate
CID 15687701
methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate
CID 12696875
(4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91716679
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexaneperoxoic acid
CID 14492204
[3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91695236

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The IUPAC name of (3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate (CID 71672411) is (3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate.
What is the SMILES notation for (3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The canonical SMILES for (3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate is Cc1cc(C)cc(OC(=O)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)c1.
What is the InChIKey of (3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The InChIKey is RGBXZXVRLDTIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F17O2/c1-6-3-7(2)5-8(4-6)36-9(35)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3-5H,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
(3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate has a molecular weight of 568.22 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate is sourced from PubChem (CID 71672411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).