2,2,6,6-tetramethylheptan-4-ol;2,2,5,5-tetramethylhexan-3-ol;2,2,7,7-tetramethyloctan-3-ol;bis(2,2,7,7-tetramethyloctan-4-ol)

C57H124O5 — CID 160725323

IUPAC2,2,6,6-tetramethylheptan-4-ol;2,2,5,5-tetramethylhexan-3-ol;2,2,7,7-tetramethyloctan-3-ol;bis(2,2,7,7-tetramethyloctan-4-ol)
SMILESCC(C)(C)CC(O)C(C)(C)C.CC(C)(C)CC(O)CC(C)(C)C.CC(C)(C)CCC(O)CC(C)(C)C.CC(C)(C)CCC(O)CC(C)(C)C.CC(C)(C)CCCC(O)C(C)(C)C
InChIInChI=1S/3C12H26O.C11H24O.C10H22O/c2*1-11(2,3)8-7-10(13)9-12(4,5)6;1-11(2,3)9-7-8-10(13)12(4,5)6;1-10(2,3)7-9(12)8-11(4,5)6;1-9(2,3)7-8(11)10(4,5)6/h3*10,13H,7-9H2,1-6H3;9,12H,7-8H2,1-6H3;8,11H,7H2,1-6H3
InChIKeyRTQBMNRUTGFHCT-UHFFFAOYSA-N
MW889.61 g/mol
LogP16.88
Rot. Bonds12

About 2,2,6,6-tetramethylheptan-4-ol;2,2,5,5-tetramethylhexan-3-ol;2,2,7,7-tetramethyloctan-3-ol;bis(2,2,7,7-tetramethyloctan-4-ol)

2,2,6,6-tetramethylheptan-4-ol;2,2,5,5-tetramethylhexan-3-ol;2,2,7,7-tetramethyloctan-3-ol;bis(2,2,7,7-tetramethyloctan-4-ol) (PubChem CID 160725323) has the molecular formula C57H124O5 and a molecular weight of 889.61 g/mol. Its IUPAC name is 2,2,6,6-tetramethylheptan-4-ol;2,2,5,5-tetramethylhexan-3-ol;2,2,7,7-tetramethyloctan-3-ol;bis(2,2,7,7-tetramethyloctan-4-ol).

Molecular Properties

Compound Name2,2,6,6-tetramethylheptan-4-ol;2,2,5,5-tetramethylhexan-3-ol;2,2,7,7-tetramethyloctan-3-ol;bis(2,2,7,7-tetramethyloctan-4-ol)
PubChem CID160725323
Molecular FormulaC57H124O5
Molecular Weight889.61 g/mol
Exact Mass888.94
IUPAC Name2,2,6,6-tetramethylheptan-4-ol;2,2,5,5-tetramethylhexan-3-ol;2,2,7,7-tetramethyloctan-3-ol;bis(2,2,7,7-tetramethyloctan-4-ol)
SMILESCC(C)(C)CC(O)C(C)(C)C.CC(C)(C)CC(O)CC(C)(C)C.CC(C)(C)CCC(O)CC(C)(C)C.CC(C)(C)CCC(O)CC(C)(C)C.CC(C)(C)CCCC(O)C(C)(C)C
InChIInChI=1S/3C12H26O.C11H24O.C10H22O/c2*1-11(2,3)8-7-10(13)9-12(4,5)6;1-11(2,3)9-7-8-10(13)12(4,5)6;1-10(2,3)7-9(12)8-11(4,5)6;1-9(2,3)7-8(11)10(4,5)6/h3*10,13H,7-9H2,1-6H3;9,12H,7-8H2,1-6H3;8,11H,7H2,1-6H3
InChIKeyRTQBMNRUTGFHCT-UHFFFAOYSA-N
XLogP16.88
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.61
LogP ≤ 516.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2,2,6,6-tetramethylheptan-4-ol;2,2,5,5-tetramethylhexan-3-ol;2,2,7,7-tetramethyloctan-3-ol;bis(2,2,7,7-tetramethyloctan-4-ol) with MolForge

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

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Related Compounds

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CID 19931283
2,2,8,8-tetramethylnonan-5-ol
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2,2,11,11-tetramethyldodecane-3,10-diol
CID 86054845
3,3-dimethylbutan-1-ol;5,5-dimethylhexane-1,2-diol;4,4-dimethylpentane-1,2-diol;4,4-dimethylpentan-1-ol;2,2-dimethylpropane;(2S)-2,3,3-trimethylbutan-1-ol
CID 158586142
3-ethyl-3,8,8-trimethylnonan-4-ol
CID 156689455
(7S)-2,2,7-trimethylnonan-4-ol
CID 168764974
6-hydroxy-2-(3-hydroxy-5,5-dimethylhexyl)-2,8,8-trimethylnonanoic acid
CID 175417386
5,5-dimethyl-1-sulfanylhexan-2-ol
CID 54380478
2,2-dimethyltetradecan-4-ol
CID 59659889
2,2-dimethylundecan-4-ol
CID 59659891
2,6,6-trimethylheptan-3-ol
CID 20577986
2,2,6,7-tetramethyloctane-3,6-diol
CID 114496700

Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethylheptan-4-ol;2,2,5,5-tetramethylhexan-3-ol;2,2,7,7-tetramethyloctan-3-ol;bis(2,2,7,7-tetramethyloctan-4-ol)?
The IUPAC name of 2,2,6,6-tetramethylheptan-4-ol;2,2,5,5-tetramethylhexan-3-ol;2,2,7,7-tetramethyloctan-3-ol;bis(2,2,7,7-tetramethyloctan-4-ol) (CID 160725323) is 2,2,6,6-tetramethylheptan-4-ol;2,2,5,5-tetramethylhexan-3-ol;2,2,7,7-tetramethyloctan-3-ol;bis(2,2,7,7-tetramethyloctan-4-ol).
What is the SMILES notation for 2,2,6,6-tetramethylheptan-4-ol;2,2,5,5-tetramethylhexan-3-ol;2,2,7,7-tetramethyloctan-3-ol;bis(2,2,7,7-tetramethyloctan-4-ol)?
The canonical SMILES for 2,2,6,6-tetramethylheptan-4-ol;2,2,5,5-tetramethylhexan-3-ol;2,2,7,7-tetramethyloctan-3-ol;bis(2,2,7,7-tetramethyloctan-4-ol) is CC(C)(C)CC(O)C(C)(C)C.CC(C)(C)CC(O)CC(C)(C)C.CC(C)(C)CCC(O)CC(C)(C)C.CC(C)(C)CCC(O)CC(C)(C)C.CC(C)(C)CCCC(O)C(C)(C)C.
What is the InChIKey of 2,2,6,6-tetramethylheptan-4-ol;2,2,5,5-tetramethylhexan-3-ol;2,2,7,7-tetramethyloctan-3-ol;bis(2,2,7,7-tetramethyloctan-4-ol)?
The InChIKey is RTQBMNRUTGFHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H26O.C11H24O.C10H22O/c2*1-11(2,3)8-7-10(13)9-12(4,5)6;1-11(2,3)9-7-8-10(13)12(4,5)6;1-10(2,3)7-9(12)8-11(4,5)6;1-9(2,3)7-8(11)10(4,5)6/h3*10,13H,7-9H2,1-6H3;9,12H,7-8H2,1-6H3;8,11H,7H2,1-6H3.
What are the key properties of 2,2,6,6-tetramethylheptan-4-ol;2,2,5,5-tetramethylhexan-3-ol;2,2,7,7-tetramethyloctan-3-ol;bis(2,2,7,7-tetramethyloctan-4-ol)?
2,2,6,6-tetramethylheptan-4-ol;2,2,5,5-tetramethylhexan-3-ol;2,2,7,7-tetramethyloctan-3-ol;bis(2,2,7,7-tetramethyloctan-4-ol) has a molecular weight of 889.61 g/mol, XLogP of 16.88, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethylheptan-4-ol;2,2,5,5-tetramethylhexan-3-ol;2,2,7,7-tetramethyloctan-3-ol;bis(2,2,7,7-tetramethyloctan-4-ol) is sourced from PubChem (CID 160725323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).