2,2-dimethyloctane-3,5-diol;tetrakis(scandium);2,2,4,6-tetramethylheptane-3,5-diol;2,2,6-trimethylheptane-3,5-diol;2,2,4-trimethyloctane-3,5-diol

C42H92O8Sc4 — CID 164988733

IUPAC2,2-dimethyloctane-3,5-diol;tetrakis(scandium);2,2,4,6-tetramethylheptane-3,5-diol;2,2,6-trimethylheptane-3,5-diol;2,2,4-trimethyloctane-3,5-diol
SMILESCC(C)C(O)C(C)C(O)C(C)(C)C.CC(C)C(O)CC(O)C(C)(C)C.CCCC(O)C(C)C(O)C(C)(C)C.CCCC(O)CC(O)C(C)(C)C.[Sc].[Sc].[Sc].[Sc]
InChIInChI=1S/2C11H24O2.2C10H22O2.4Sc/c1-7(2)9(12)8(3)10(13)11(4,5)6;1-6-7-9(12)8(2)10(13)11(3,4)5;1-7(2)8(11)6-9(12)10(3,4)5;1-5-6-8(11)7-9(12)10(2,3)4;;;;/h7-10,12-13H,1-6H3;8-10,12-13H,6-7H2,1-5H3;7-9,11-12H,6H2,1-5H3;8-9,11-12H,5-7H2,1-4H3;;;;
InChIKeyCFYKUZRLUQSLNU-UHFFFAOYSA-N
MW905.01 g/mol
LogP7.97
Rot. Bonds14

About 2,2-dimethyloctane-3,5-diol;tetrakis(scandium);2,2,4,6-tetramethylheptane-3,5-diol;2,2,6-trimethylheptane-3,5-diol;2,2,4-trimethyloctane-3,5-diol

2,2-dimethyloctane-3,5-diol;tetrakis(scandium);2,2,4,6-tetramethylheptane-3,5-diol;2,2,6-trimethylheptane-3,5-diol;2,2,4-trimethyloctane-3,5-diol (PubChem CID 164988733) has the molecular formula C42H92O8Sc4 and a molecular weight of 905.01 g/mol. Its IUPAC name is 2,2-dimethyloctane-3,5-diol;tetrakis(scandium);2,2,4,6-tetramethylheptane-3,5-diol;2,2,6-trimethylheptane-3,5-diol;2,2,4-trimethyloctane-3,5-diol.

Molecular Properties

Compound Name2,2-dimethyloctane-3,5-diol;tetrakis(scandium);2,2,4,6-tetramethylheptane-3,5-diol;2,2,6-trimethylheptane-3,5-diol;2,2,4-trimethyloctane-3,5-diol
PubChem CID164988733
Molecular FormulaC42H92O8Sc4
Molecular Weight905.01 g/mol
Exact Mass904.50
IUPAC Name2,2-dimethyloctane-3,5-diol;tetrakis(scandium);2,2,4,6-tetramethylheptane-3,5-diol;2,2,6-trimethylheptane-3,5-diol;2,2,4-trimethyloctane-3,5-diol
SMILESCC(C)C(O)C(C)C(O)C(C)(C)C.CC(C)C(O)CC(O)C(C)(C)C.CCCC(O)C(C)C(O)C(C)(C)C.CCCC(O)CC(O)C(C)(C)C.[Sc].[Sc].[Sc].[Sc]
InChIInChI=1S/2C11H24O2.2C10H22O2.4Sc/c1-7(2)9(12)8(3)10(13)11(4,5)6;1-6-7-9(12)8(2)10(13)11(3,4)5;1-7(2)8(11)6-9(12)10(3,4)5;1-5-6-8(11)7-9(12)10(2,3)4;;;;/h7-10,12-13H,1-6H3;8-10,12-13H,6-7H2,1-5H3;7-9,11-12H,6H2,1-5H3;8-9,11-12H,5-7H2,1-4H3;;;;
InChIKeyCFYKUZRLUQSLNU-UHFFFAOYSA-N
XLogP7.97
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.01
LogP ≤ 57.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2,2-dimethyloctane-3,5-diol;tetrakis(scandium);2,2,4,6-tetramethylheptane-3,5-diol;2,2,6-trimethylheptane-3,5-diol;2,2,4-trimethyloctane-3,5-diol with MolForge

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Related Compounds

2,4-dimethyloctane-3,5-diol;scandium
CID 164810303
2,4-dimethyloctane-3,5-diol
CID 164810304
(5S)-2,2,5-trimethylheptan-3-ol
CID 91117012
(3R)-2,2-dimethylhexan-3-ol
CID 7004855
heptane-2,4-diol
CID 161420509
(3S,5S)-2-methylundecane-3,5-diol
CID 14784007
octane-3,5-diol;scandium
CID 164810284
(3S,4S,6R)-2,7-dimethyloctane-3,4,6-triol
CID 46849978
decane-4,6-diol;scandium
CID 164810305
nonane-2,4,6-triol
CID 87069137
2-iodoheptan-4-ol
CID 18920941
2,3,6-trimethyloctan-4-ol
CID 115789267

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyloctane-3,5-diol;tetrakis(scandium);2,2,4,6-tetramethylheptane-3,5-diol;2,2,6-trimethylheptane-3,5-diol;2,2,4-trimethyloctane-3,5-diol?
The IUPAC name of 2,2-dimethyloctane-3,5-diol;tetrakis(scandium);2,2,4,6-tetramethylheptane-3,5-diol;2,2,6-trimethylheptane-3,5-diol;2,2,4-trimethyloctane-3,5-diol (CID 164988733) is 2,2-dimethyloctane-3,5-diol;tetrakis(scandium);2,2,4,6-tetramethylheptane-3,5-diol;2,2,6-trimethylheptane-3,5-diol;2,2,4-trimethyloctane-3,5-diol.
What is the SMILES notation for 2,2-dimethyloctane-3,5-diol;tetrakis(scandium);2,2,4,6-tetramethylheptane-3,5-diol;2,2,6-trimethylheptane-3,5-diol;2,2,4-trimethyloctane-3,5-diol?
The canonical SMILES for 2,2-dimethyloctane-3,5-diol;tetrakis(scandium);2,2,4,6-tetramethylheptane-3,5-diol;2,2,6-trimethylheptane-3,5-diol;2,2,4-trimethyloctane-3,5-diol is CC(C)C(O)C(C)C(O)C(C)(C)C.CC(C)C(O)CC(O)C(C)(C)C.CCCC(O)C(C)C(O)C(C)(C)C.CCCC(O)CC(O)C(C)(C)C.[Sc].[Sc].[Sc].[Sc].
What is the InChIKey of 2,2-dimethyloctane-3,5-diol;tetrakis(scandium);2,2,4,6-tetramethylheptane-3,5-diol;2,2,6-trimethylheptane-3,5-diol;2,2,4-trimethyloctane-3,5-diol?
The InChIKey is CFYKUZRLUQSLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H24O2.2C10H22O2.4Sc/c1-7(2)9(12)8(3)10(13)11(4,5)6;1-6-7-9(12)8(2)10(13)11(3,4)5;1-7(2)8(11)6-9(12)10(3,4)5;1-5-6-8(11)7-9(12)10(2,3)4;;;;/h7-10,12-13H,1-6H3;8-10,12-13H,6-7H2,1-5H3;7-9,11-12H,6H2,1-5H3;8-9,11-12H,5-7H2,1-4H3;;;;.
What are the key properties of 2,2-dimethyloctane-3,5-diol;tetrakis(scandium);2,2,4,6-tetramethylheptane-3,5-diol;2,2,6-trimethylheptane-3,5-diol;2,2,4-trimethyloctane-3,5-diol?
2,2-dimethyloctane-3,5-diol;tetrakis(scandium);2,2,4,6-tetramethylheptane-3,5-diol;2,2,6-trimethylheptane-3,5-diol;2,2,4-trimethyloctane-3,5-diol has a molecular weight of 905.01 g/mol, XLogP of 7.97, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyloctane-3,5-diol;tetrakis(scandium);2,2,4,6-tetramethylheptane-3,5-diol;2,2,6-trimethylheptane-3,5-diol;2,2,4-trimethyloctane-3,5-diol is sourced from PubChem (CID 164988733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).