6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-10-methyl-2-methylideneundecanoic acid

C13H12F12O3 — CID 175200774

IUPAC6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-10-methyl-2-methylideneundecanoic acid
SMILESC=C(CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H12F12O3/c1-5(7(27)28)3-6(26)4-9(15,16)11(19,20)12(21,22)10(17,18)8(2,14)13(23,24)25/h6,26H,1,3-4H2,2H3,(H,27,28)
InChIKeyVVEBNPKYMGRULT-UHFFFAOYSA-N
MW444.21 g/mol
LogP4.60
Rot. Bonds9

About 6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-10-methyl-2-methylideneundecanoic acid

6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-10-methyl-2-methylideneundecanoic acid (PubChem CID 175200774) has the molecular formula C13H12F12O3 and a molecular weight of 444.21 g/mol. Its IUPAC name is 6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-10-methyl-2-methylideneundecanoic acid.

Molecular Properties

Compound Name6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-10-methyl-2-methylideneundecanoic acid
PubChem CID175200774
Molecular FormulaC13H12F12O3
Molecular Weight444.21 g/mol
Exact Mass444.06
IUPAC Name6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-10-methyl-2-methylideneundecanoic acid
SMILESC=C(CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H12F12O3/c1-5(7(27)28)3-6(26)4-9(15,16)11(19,20)12(21,22)10(17,18)8(2,14)13(23,24)25/h6,26H,1,3-4H2,2H3,(H,27,28)
InChIKeyVVEBNPKYMGRULT-UHFFFAOYSA-N
XLogP4.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.21
LogP ≤ 54.60
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-4-hydroxy-10-methyl-2-methylideneundecanoic acid with MolForge

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Related Compounds

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
4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methyl-1-sulfanylundecan-2-ol
CID 22436567
bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,6,7,7,8,8,8-undecafluorooctane-1,2-diol
CID 158981525
2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
CID 87169418
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tricosafluoro-2-methylidenetetradecanoic acid
CID 18365732
4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonane-1,2-diol;bis(2-fluoroprop-2-enoic acid)
CID 158667997
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate
CID 23539943
bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptane-1,2-diol
CID 159495499
carboxy-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium
CID 165365001
3,5,5,6,6,7,7,8,8,9,9,10,10,10-tetradecafluoro-2-methylidenedecanoic acid
CID 87659242
4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid
CID 89253061
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-methylprop-2-enoate
CID 2776226

Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-10-methyl-2-methylideneundecanoic acid?
The IUPAC name of 6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-10-methyl-2-methylideneundecanoic acid (CID 175200774) is 6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-10-methyl-2-methylideneundecanoic acid.
What is the SMILES notation for 6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-10-methyl-2-methylideneundecanoic acid?
The canonical SMILES for 6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-10-methyl-2-methylideneundecanoic acid is C=C(CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(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-4-hydroxy-10-methyl-2-methylideneundecanoic acid?
The InChIKey is VVEBNPKYMGRULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F12O3/c1-5(7(27)28)3-6(26)4-9(15,16)11(19,20)12(21,22)10(17,18)8(2,14)13(23,24)25/h6,26H,1,3-4H2,2H3,(H,27,28).
What are the key properties of 6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-10-methyl-2-methylideneundecanoic acid?
6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-10-methyl-2-methylideneundecanoic acid has a molecular weight of 444.21 g/mol, XLogP of 4.60, 9 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-4-hydroxy-10-methyl-2-methylideneundecanoic acid is sourced from PubChem (CID 175200774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).