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

C40H92O7 — CID 158586142

IUPAC3,3-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
SMILESCC(C)(C)C.CC(C)(C)CC(O)CO.CC(C)(C)CCC(O)CO.CC(C)(C)CCCO.CC(C)(C)CCO.C[C@H](CO)C(C)(C)C
InChIInChI=1S/C8H18O2.C7H16O2.2C7H16O.C6H14O.C5H12/c1-8(2,3)5-4-7(10)6-9;1-7(2,3)4-6(9)5-8;1-6(5-8)7(2,3)4;1-7(2,3)5-4-6-8;1-6(2,3)4-5-7;1-5(2,3)4/h7,9-10H,4-6H2,1-3H3;6,8-9H,4-5H2,1-3H3;6,8H,5H2,1-4H3;8H,4-6H2,1-3H3;7H,4-5H2,1-3H3;1-4H3/t;;6-;;;/m..1.../s1
InChIKeyHTVQNPJYTBNGAG-SVGCUGPPSA-N
MW685.17 g/mol
LogP8.87
Rot. Bonds9

About 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

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 (PubChem CID 158586142) has the molecular formula C40H92O7 and a molecular weight of 685.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID158586142
Molecular FormulaC40H92O7
Molecular Weight685.17 g/mol
Exact Mass684.68
IUPAC Name3,3-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
SMILESCC(C)(C)C.CC(C)(C)CC(O)CO.CC(C)(C)CCC(O)CO.CC(C)(C)CCCO.CC(C)(C)CCO.C[C@H](CO)C(C)(C)C
InChIInChI=1S/C8H18O2.C7H16O2.2C7H16O.C6H14O.C5H12/c1-8(2,3)5-4-7(10)6-9;1-7(2,3)4-6(9)5-8;1-6(5-8)7(2,3)4;1-7(2,3)5-4-6-8;1-6(2,3)4-5-7;1-5(2,3)4/h7,9-10H,4-6H2,1-3H3;6,8-9H,4-5H2,1-3H3;6,8H,5H2,1-4H3;8H,4-6H2,1-3H3;7H,4-5H2,1-3H3;1-4H3/t;;6-;;;/m..1.../s1
InChIKeyHTVQNPJYTBNGAG-SVGCUGPPSA-N
XLogP8.87
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.17
LogP ≤ 58.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C.CC(C)(C)CC(O)CO.CC(C)(C)CCC(O)CO.CC(C)(C)CCCO.CC(C)(C)CCO.C[C@H](CO)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is HTVQNPJYTBNGAG-SVGCUGPPSA-N. The full InChI is InChI=1S/C8H18O2.C7H16O2.2C7H16O.C6H14O.C5H12/c1-8(2,3)5-4-7(10)6-9;1-7(2,3)4-6(9)5-8;1-6(5-8)7(2,3)4;1-7(2,3)5-4-6-8;1-6(2,3)4-5-7;1-5(2,3)4/h7,9-10H,4-6H2,1-3H3;6,8-9H,4-5H2,1-3H3;6,8H,5H2,1-4H3;8H,4-6H2,1-3H3;7H,4-5H2,1-3H3;1-4H3/t;;6-;;;/m..1.../s1.
What are the key properties of 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?
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 has a molecular weight of 685.17 g/mol, XLogP of 8.87, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158586142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).