2,2,4-trimethylhexane-3,4-diol

C9H20O2 — CID 103448578

IUPAC2,2,4-trimethylhexane-3,4-diol
SMILESCCC(C)(O)C(O)C(C)(C)C
InChIInChI=1S/C9H20O2/c1-6-9(5,11)7(10)8(2,3)4/h7,10-11H,6H2,1-5H3
InChIKeyDYBMPSYCILFIQZ-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.55
Rot. Bonds2

About 2,2,4-trimethylhexane-3,4-diol

2,2,4-trimethylhexane-3,4-diol (PubChem CID 103448578) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 2,2,4-trimethylhexane-3,4-diol.

Molecular Properties

Compound Name2,2,4-trimethylhexane-3,4-diol
PubChem CID103448578
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name2,2,4-trimethylhexane-3,4-diol
SMILESCCC(C)(O)C(O)C(C)(C)C
InChIInChI=1S/C9H20O2/c1-6-9(5,11)7(10)8(2,3)4/h7,10-11H,6H2,1-5H3
InChIKeyDYBMPSYCILFIQZ-UHFFFAOYSA-N
XLogP1.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethylhexane-3,4-diol?
The IUPAC name of 2,2,4-trimethylhexane-3,4-diol (CID 103448578) is 2,2,4-trimethylhexane-3,4-diol.
What is the SMILES notation for 2,2,4-trimethylhexane-3,4-diol?
The canonical SMILES for 2,2,4-trimethylhexane-3,4-diol is CCC(C)(O)C(O)C(C)(C)C.
What is the InChIKey of 2,2,4-trimethylhexane-3,4-diol?
The InChIKey is DYBMPSYCILFIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-6-9(5,11)7(10)8(2,3)4/h7,10-11H,6H2,1-5H3.
What are the key properties of 2,2,4-trimethylhexane-3,4-diol?
2,2,4-trimethylhexane-3,4-diol has a molecular weight of 160.26 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylhexane-3,4-diol is sourced from PubChem (CID 103448578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).