3,3,5-trimethylhexane-1,4-diol

C9H20O2 — CID 11701092

IUPAC3,3,5-trimethylhexane-1,4-diol
SMILESCC(C)C(O)C(C)(C)CCO
InChIInChI=1S/C9H20O2/c1-7(2)8(11)9(3,4)5-6-10/h7-8,10-11H,5-6H2,1-4H3
InChIKeyADKRLNWJOUUBKZ-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.41
Rot. Bonds4

About 3,3,5-trimethylhexane-1,4-diol

3,3,5-trimethylhexane-1,4-diol (PubChem CID 11701092) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 3,3,5-trimethylhexane-1,4-diol.

Molecular Properties

Compound Name3,3,5-trimethylhexane-1,4-diol
PubChem CID11701092
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name3,3,5-trimethylhexane-1,4-diol
SMILESCC(C)C(O)C(C)(C)CCO
InChIInChI=1S/C9H20O2/c1-7(2)8(11)9(3,4)5-6-10/h7-8,10-11H,5-6H2,1-4H3
InChIKeyADKRLNWJOUUBKZ-UHFFFAOYSA-N
XLogP1.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethylhexane-1,4-diol?
The IUPAC name of 3,3,5-trimethylhexane-1,4-diol (CID 11701092) is 3,3,5-trimethylhexane-1,4-diol.
What is the SMILES notation for 3,3,5-trimethylhexane-1,4-diol?
The canonical SMILES for 3,3,5-trimethylhexane-1,4-diol is CC(C)C(O)C(C)(C)CCO.
What is the InChIKey of 3,3,5-trimethylhexane-1,4-diol?
The InChIKey is ADKRLNWJOUUBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-7(2)8(11)9(3,4)5-6-10/h7-8,10-11H,5-6H2,1-4H3.
What are the key properties of 3,3,5-trimethylhexane-1,4-diol?
3,3,5-trimethylhexane-1,4-diol has a molecular weight of 160.26 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethylhexane-1,4-diol is sourced from PubChem (CID 11701092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).