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

C9H20O2 — CID 12714107

IUPAC2,3,4-trimethylhexane-2,3-diol
SMILESCCC(C)C(C)(O)C(C)(C)O
InChIInChI=1S/C9H20O2/c1-6-7(2)9(5,11)8(3,4)10/h7,10-11H,6H2,1-5H3
InChIKeyAFNHVJBNXGVRDE-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.55
Rot. Bonds3

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

2,3,4-trimethylhexane-2,3-diol (PubChem CID 12714107) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 2,3,4-trimethylhexane-2,3-diol.

Molecular Properties

Compound Name2,3,4-trimethylhexane-2,3-diol
PubChem CID12714107
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name2,3,4-trimethylhexane-2,3-diol
SMILESCCC(C)C(C)(O)C(C)(C)O
InChIInChI=1S/C9H20O2/c1-6-7(2)9(5,11)8(3,4)10/h7,10-11H,6H2,1-5H3
InChIKeyAFNHVJBNXGVRDE-UHFFFAOYSA-N
XLogP1.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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 2,3,4-trimethylhexane-2,3-diol?
The IUPAC name of 2,3,4-trimethylhexane-2,3-diol (CID 12714107) is 2,3,4-trimethylhexane-2,3-diol.
What is the SMILES notation for 2,3,4-trimethylhexane-2,3-diol?
The canonical SMILES for 2,3,4-trimethylhexane-2,3-diol is CCC(C)C(C)(O)C(C)(C)O.
What is the InChIKey of 2,3,4-trimethylhexane-2,3-diol?
The InChIKey is AFNHVJBNXGVRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-6-7(2)9(5,11)8(3,4)10/h7,10-11H,6H2,1-5H3.
What are the key properties of 2,3,4-trimethylhexane-2,3-diol?
2,3,4-trimethylhexane-2,3-diol has a molecular weight of 160.26 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethylhexane-2,3-diol is sourced from PubChem (CID 12714107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).