3-methylbutane-1,3-diol;octakis(propan-2-ol)

C29H76O10 — CID 173348529

IUPAC3-methylbutane-1,3-diol;octakis(propan-2-ol)
SMILESCC(C)(O)CCO.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O
InChIInChI=1S/C5H12O2.8C3H8O/c1-5(2,7)3-4-6;8*1-3(2)4/h6-7H,3-4H2,1-2H3;8*3-4H,1-2H3
InChIKeyGHYSINBJHJNKSP-UHFFFAOYSA-N
MW584.92 g/mol
LogP3.24
Rot. Bonds2

About 3-methylbutane-1,3-diol;octakis(propan-2-ol)

3-methylbutane-1,3-diol;octakis(propan-2-ol) (PubChem CID 173348529) has the molecular formula C29H76O10 and a molecular weight of 584.92 g/mol. Its IUPAC name is 3-methylbutane-1,3-diol;octakis(propan-2-ol).

Molecular Properties

Compound Name3-methylbutane-1,3-diol;octakis(propan-2-ol)
PubChem CID173348529
Molecular FormulaC29H76O10
Molecular Weight584.92 g/mol
Exact Mass584.54
IUPAC Name3-methylbutane-1,3-diol;octakis(propan-2-ol)
SMILESCC(C)(O)CCO.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O
InChIInChI=1S/C5H12O2.8C3H8O/c1-5(2,7)3-4-6;8*1-3(2)4/h6-7H,3-4H2,1-2H3;8*3-4H,1-2H3
InChIKeyGHYSINBJHJNKSP-UHFFFAOYSA-N
XLogP3.24
TPSA202.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.92
LogP ≤ 53.24
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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Related Compounds

ethane-1,2-diol;3-methylbutane-1,3-diol
CID 174420399
3-methylbutane-1,3-diol;pentane-1,2-diol
CID 155047966
3,7-dimethyloctane-1,4,7-triol
CID 122387915
3,3-dimethylpentane-1,4-diol
CID 12931500
ethanol;methanol;2-methylpropan-2-ol;propan-2-ol
CID 157184290
4-methylpentane-1,3,3-triol
CID 89013357
methanol;2-methylpropan-2-ol;bis(propan-2-ol)
CID 173031794
2-methylbutane-1,2,4-triol;2-methylpropane-1,1,1-triol
CID 162004448
2,2-dimethylpropane-1,3-diol;propan-2-ol
CID 174928286
2-methyl-2-propan-2-ylbutane-1,4-diol
CID 54159486
furan-2,5-dione;3-methylbutane-1,3-diol
CID 170851722
15-methylhexadecane-1,12,15-triol
CID 90439897

Frequently Asked Questions

What is the IUPAC name of 3-methylbutane-1,3-diol;octakis(propan-2-ol)?
The IUPAC name of 3-methylbutane-1,3-diol;octakis(propan-2-ol) (CID 173348529) is 3-methylbutane-1,3-diol;octakis(propan-2-ol).
What is the SMILES notation for 3-methylbutane-1,3-diol;octakis(propan-2-ol)?
The canonical SMILES for 3-methylbutane-1,3-diol;octakis(propan-2-ol) is CC(C)(O)CCO.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.
What is the InChIKey of 3-methylbutane-1,3-diol;octakis(propan-2-ol)?
The InChIKey is GHYSINBJHJNKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.8C3H8O/c1-5(2,7)3-4-6;8*1-3(2)4/h6-7H,3-4H2,1-2H3;8*3-4H,1-2H3.
What are the key properties of 3-methylbutane-1,3-diol;octakis(propan-2-ol)?
3-methylbutane-1,3-diol;octakis(propan-2-ol) has a molecular weight of 584.92 g/mol, XLogP of 3.24, 2 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutane-1,3-diol;octakis(propan-2-ol) is sourced from PubChem (CID 173348529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).