6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid

C14H11F15O3 — CID 151426100

IUPAC6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid
SMILESCC(=CCC(C)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H11F15O3/c1-5(6(30)31)3-4-7(2,32)9(16,17)11(20,21)12(22,23)10(18,19)8(15,13(24,25)26)14(27,28)29/h3,32H,4H2,1-2H3,(H,30,31)
InChIKeyPBNVDGFGSJICAD-UHFFFAOYSA-N
MW512.21 g/mol
LogP5.53
Rot. Bonds8

About 6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid

6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid (PubChem CID 151426100) has the molecular formula C14H11F15O3 and a molecular weight of 512.21 g/mol. Its IUPAC name is 6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid.

Molecular Properties

Compound Name6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid
PubChem CID151426100
Molecular FormulaC14H11F15O3
Molecular Weight512.21 g/mol
Exact Mass512.05
IUPAC Name6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid
SMILESCC(=CCC(C)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H11F15O3/c1-5(6(30)31)3-4-7(2,32)9(16,17)11(20,21)12(22,23)10(18,19)8(15,13(24,25)26)14(27,28)29/h3,32H,4H2,1-2H3,(H,30,31)
InChIKeyPBNVDGFGSJICAD-UHFFFAOYSA-N
XLogP5.53
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.21
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-5,5-dihydroxy-2-methylhex-2-enoic acid
CID 88726203
(E)-5,5,6,6,7,7,7-heptafluoro-2-methylhept-2-enoic acid;prop-2-enoic acid
CID 146636057
5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid
CID 57042454
[3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate
CID 87146200
(E)-6,6,7,7,8,8,9,9,9-nonafluoro-2-methylnon-2-enoic acid
CID 87182274
2,5-dimethyl-5-sulfohex-2-enoic acid
CID 173377204
6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-2-methylidene-10-(trifluoromethyl)undecanoic acid;5,5,6,6,7,8,8,8-octafluoro-4-hydroxy-4-methyl-2-methylidene-7-(trifluoromethyl)octanoic acid
CID 159267325
5-hydroxy-2-methyl-5-phenoxyhex-2-enoic acid
CID 67440069
(E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid
CID 87645960
4-fluoro-2-methylbut-2-enoic acid
CID 57003998
2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid
CID 87386052
5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid
CID 173409624

Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid?
The IUPAC name of 6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid (CID 151426100) is 6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid.
What is the SMILES notation for 6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid?
The canonical SMILES for 6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid is CC(=CCC(C)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(=O)O.
What is the InChIKey of 6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid?
The InChIKey is PBNVDGFGSJICAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F15O3/c1-5(6(30)31)3-4-7(2,32)9(16,17)11(20,21)12(22,23)10(18,19)8(15,13(24,25)26)14(27,28)29/h3,32H,4H2,1-2H3,(H,30,31).
What are the key properties of 6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid?
6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid has a molecular weight of 512.21 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid is sourced from PubChem (CID 151426100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).