3,3-dimethylhexane-1,2-diol

C8H18O2 — CID 54538112

IUPAC3,3-dimethylhexane-1,2-diol
SMILESCCCC(C)(C)C(O)CO
InChIInChI=1S/C8H18O2/c1-4-5-8(2,3)7(10)6-9/h7,9-10H,4-6H2,1-3H3
InChIKeyZBFFXZQNCGPXTF-UHFFFAOYSA-N
MW146.23 g/mol
LogP1.17
Rot. Bonds4

About 3,3-dimethylhexane-1,2-diol

3,3-dimethylhexane-1,2-diol (PubChem CID 54538112) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is 3,3-dimethylhexane-1,2-diol.

Molecular Properties

Compound Name3,3-dimethylhexane-1,2-diol
PubChem CID54538112
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name3,3-dimethylhexane-1,2-diol
SMILESCCCC(C)(C)C(O)CO
InChIInChI=1S/C8H18O2/c1-4-5-8(2,3)7(10)6-9/h7,9-10H,4-6H2,1-3H3
InChIKeyZBFFXZQNCGPXTF-UHFFFAOYSA-N
XLogP1.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylhexane-1,2-diol?
The IUPAC name of 3,3-dimethylhexane-1,2-diol (CID 54538112) is 3,3-dimethylhexane-1,2-diol.
What is the SMILES notation for 3,3-dimethylhexane-1,2-diol?
The canonical SMILES for 3,3-dimethylhexane-1,2-diol is CCCC(C)(C)C(O)CO.
What is the InChIKey of 3,3-dimethylhexane-1,2-diol?
The InChIKey is ZBFFXZQNCGPXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2/c1-4-5-8(2,3)7(10)6-9/h7,9-10H,4-6H2,1-3H3.
What are the key properties of 3,3-dimethylhexane-1,2-diol?
3,3-dimethylhexane-1,2-diol has a molecular weight of 146.23 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhexane-1,2-diol is sourced from PubChem (CID 54538112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).