2,6-dimethylheptane-3,5-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;6-methylheptane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

C61H126F10O14 — CID 157136952

IUPAC2,6-dimethylheptane-3,5-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;6-methylheptane-2,4-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(C)C(O)CC(O)C(C)C.CC(C)CC(O)CC(C)O.CC(O)CC(O)C(C)(C)C.CCC(O)CC(O)CC
InChIInChI=1S/C11H24O2.C10H15F7O2.C9H20O2.C8H15F3O2.2C8H18O2.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;1-6(2)8(10)5-9(11)7(3)4;1-7(2,3)5(12)4-6(13)8(9,10)11;1-6(9)5-7(10)8(2,3)4;1-6(2)4-8(10)5-7(3)9;1-3-6(8)5-7(9)4-2/h8-9,12-13H,7H2,1-6H3;5-6,18-19H,4H2,1-3H3;6-11H,5H2,1-4H3;5-6,12-13H,4H2,1-3H3;6-7,9-10H,5H2,1-4H3;6-10H,4-5H2,1-3H3;6-9H,3-5H2,1-2H3
InChIKeyAJSRNTTWEPQKLV-UHFFFAOYSA-N
MW1273.64 g/mol
LogP11.53
Rot. Bonds22

About 2,6-dimethylheptane-3,5-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;6-methylheptane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

2,6-dimethylheptane-3,5-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;6-methylheptane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (PubChem CID 157136952) has the molecular formula C61H126F10O14 and a molecular weight of 1273.64 g/mol. Its IUPAC name is 2,6-dimethylheptane-3,5-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;6-methylheptane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.

Molecular Properties

Compound Name2,6-dimethylheptane-3,5-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;6-methylheptane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
PubChem CID157136952
Molecular FormulaC61H126F10O14
Molecular Weight1273.64 g/mol
Exact Mass1272.90
IUPAC Name2,6-dimethylheptane-3,5-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;6-methylheptane-2,4-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(C)C(O)CC(O)C(C)C.CC(C)CC(O)CC(C)O.CC(O)CC(O)C(C)(C)C.CCC(O)CC(O)CC
InChIInChI=1S/C11H24O2.C10H15F7O2.C9H20O2.C8H15F3O2.2C8H18O2.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;1-6(2)8(10)5-9(11)7(3)4;1-7(2,3)5(12)4-6(13)8(9,10)11;1-6(9)5-7(10)8(2,3)4;1-6(2)4-8(10)5-7(3)9;1-3-6(8)5-7(9)4-2/h8-9,12-13H,7H2,1-6H3;5-6,18-19H,4H2,1-3H3;6-11H,5H2,1-4H3;5-6,12-13H,4H2,1-3H3;6-7,9-10H,5H2,1-4H3;6-10H,4-5H2,1-3H3;6-9H,3-5H2,1-2H3
InChIKeyAJSRNTTWEPQKLV-UHFFFAOYSA-N
XLogP11.53
TPSA283.22 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001273.64
LogP ≤ 511.53
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2,6-dimethylheptane-3,5-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;6-methylheptane-2,4-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 2,6-dimethylheptane-3,5-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;6-methylheptane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The IUPAC name of 2,6-dimethylheptane-3,5-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;6-methylheptane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (CID 157136952) is 2,6-dimethylheptane-3,5-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;6-methylheptane-2,4-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 2,6-dimethylheptane-3,5-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;6-methylheptane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The canonical SMILES for 2,6-dimethylheptane-3,5-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;6-methylheptane-2,4-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(C)C(O)CC(O)C(C)C.CC(C)CC(O)CC(C)O.CC(O)CC(O)C(C)(C)C.CCC(O)CC(O)CC.
What is the InChIKey of 2,6-dimethylheptane-3,5-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;6-methylheptane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The InChIKey is AJSRNTTWEPQKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2.C10H15F7O2.C9H20O2.C8H15F3O2.2C8H18O2.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;1-6(2)8(10)5-9(11)7(3)4;1-7(2,3)5(12)4-6(13)8(9,10)11;1-6(9)5-7(10)8(2,3)4;1-6(2)4-8(10)5-7(3)9;1-3-6(8)5-7(9)4-2/h8-9,12-13H,7H2,1-6H3;5-6,18-19H,4H2,1-3H3;6-11H,5H2,1-4H3;5-6,12-13H,4H2,1-3H3;6-7,9-10H,5H2,1-4H3;6-10H,4-5H2,1-3H3;6-9H,3-5H2,1-2H3.
What are the key properties of 2,6-dimethylheptane-3,5-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;6-methylheptane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
2,6-dimethylheptane-3,5-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;6-methylheptane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol has a molecular weight of 1273.64 g/mol, XLogP of 11.53, 22 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptane-3,5-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;6-methylheptane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is sourced from PubChem (CID 157136952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).