5,5-dimethylhexane-2,4-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

C44H88F10O10 — CID 158677473

IUPAC5,5-dimethylhexane-2,4-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C(O)CC(O)C(F)(F)F.CC(O)CC(O)C(C)(C)C.CCC(O)CC(O)CC
InChIInChI=1S/C11H24O2.C10H15F7O2.C8H15F3O2.C8H18O2.C7H16O2/c1-10(2,3)8(12)7-9(13)11(4,5)6;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;1-7(2,3)5(12)4-6(13)8(9,10)11;1-6(9)5-7(10)8(2,3)4;1-3-6(8)5-7(9)4-2/h8-9,12-13H,7H2,1-6H3;5-6,18-19H,4H2,1-3H3;5-6,12-13H,4H2,1-3H3;6-7,9-10H,5H2,1-4H3;6-9H,3-5H2,1-2H3
InChIKeyIERWWWYJGJKLPW-UHFFFAOYSA-N
MW967.16 g/mol
LogP8.96
Rot. Bonds14

About 5,5-dimethylhexane-2,4-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

5,5-dimethylhexane-2,4-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (PubChem CID 158677473) has the molecular formula C44H88F10O10 and a molecular weight of 967.16 g/mol. Its IUPAC name is 5,5-dimethylhexane-2,4-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.

Molecular Properties

Compound Name5,5-dimethylhexane-2,4-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
PubChem CID158677473
Molecular FormulaC44H88F10O10
Molecular Weight967.16 g/mol
Exact Mass966.62
IUPAC Name5,5-dimethylhexane-2,4-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C(O)CC(O)C(F)(F)F.CC(O)CC(O)C(C)(C)C.CCC(O)CC(O)CC
InChIInChI=1S/C11H24O2.C10H15F7O2.C8H15F3O2.C8H18O2.C7H16O2/c1-10(2,3)8(12)7-9(13)11(4,5)6;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;1-7(2,3)5(12)4-6(13)8(9,10)11;1-6(9)5-7(10)8(2,3)4;1-3-6(8)5-7(9)4-2/h8-9,12-13H,7H2,1-6H3;5-6,18-19H,4H2,1-3H3;5-6,12-13H,4H2,1-3H3;6-7,9-10H,5H2,1-4H3;6-9H,3-5H2,1-2H3
InChIKeyIERWWWYJGJKLPW-UHFFFAOYSA-N
XLogP8.96
TPSA202.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.16
LogP ≤ 58.96
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5,5-dimethylhexane-2,4-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhexane-2,4-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The IUPAC name of 5,5-dimethylhexane-2,4-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (CID 158677473) is 5,5-dimethylhexane-2,4-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.
What is the SMILES notation for 5,5-dimethylhexane-2,4-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The canonical SMILES for 5,5-dimethylhexane-2,4-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is CC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C(O)CC(O)C(F)(F)F.CC(O)CC(O)C(C)(C)C.CCC(O)CC(O)CC.
What is the InChIKey of 5,5-dimethylhexane-2,4-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The InChIKey is IERWWWYJGJKLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2.C10H15F7O2.C8H15F3O2.C8H18O2.C7H16O2/c1-10(2,3)8(12)7-9(13)11(4,5)6;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;1-7(2,3)5(12)4-6(13)8(9,10)11;1-6(9)5-7(10)8(2,3)4;1-3-6(8)5-7(9)4-2/h8-9,12-13H,7H2,1-6H3;5-6,18-19H,4H2,1-3H3;5-6,12-13H,4H2,1-3H3;6-7,9-10H,5H2,1-4H3;6-9H,3-5H2,1-2H3.
What are the key properties of 5,5-dimethylhexane-2,4-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
5,5-dimethylhexane-2,4-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol has a molecular weight of 967.16 g/mol, XLogP of 8.96, 14 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhexane-2,4-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is sourced from PubChem (CID 158677473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).