3,4,5-trimethylhexane-2,3-diol

C9H20O2 — CID 67159638

IUPAC3,4,5-trimethylhexane-2,3-diol
SMILESCC(C)C(C)C(C)(O)C(C)O
InChIInChI=1S/C9H20O2/c1-6(2)7(3)9(5,11)8(4)10/h6-8,10-11H,1-5H3
InChIKeyICVUKJKEYAHFAB-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.41
Rot. Bonds3

About 3,4,5-trimethylhexane-2,3-diol

3,4,5-trimethylhexane-2,3-diol (PubChem CID 67159638) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 3,4,5-trimethylhexane-2,3-diol.

Molecular Properties

Compound Name3,4,5-trimethylhexane-2,3-diol
PubChem CID67159638
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name3,4,5-trimethylhexane-2,3-diol
SMILESCC(C)C(C)C(C)(O)C(C)O
InChIInChI=1S/C9H20O2/c1-6(2)7(3)9(5,11)8(4)10/h6-8,10-11H,1-5H3
InChIKeyICVUKJKEYAHFAB-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butyl-4,4-dimethylpentan-2-ol
CID 59805518
3-(1-hydroxyethyl)-2,4-dimethylpentane-2,4-diol
CID 87799633
(2R,3S)-2-fluoro-3,4-dimethylpentan-2-ol
CID 126592685
(2R,3S)-3,4,4-trimethylpentan-2-ol
CID 58403064
2-amino-2,4,5,5-tetramethylhexan-3-ol
CID 130506923
methanol;2-methylpropan-2-ol;bis(propan-2-ol)
CID 173031794
2,3-dimethylpentane-2,4-diol
CID 12896299
3,4,5-trimethyl-3-(3-methylbutan-2-yl)heptan-2-ol
CID 140680514
(3R)-2-amino-3,4,4-trimethylpentan-2-ol
CID 139473324
1-(tert-butylamino)-2-methylpropan-1-ol
CID 23232997
(2S)-1-aminopropane-1,1,2-triol
CID 25141054
2-cyclopropyl-3,4-dimethylpentan-2-ol
CID 130647257

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethylhexane-2,3-diol?
The IUPAC name of 3,4,5-trimethylhexane-2,3-diol (CID 67159638) is 3,4,5-trimethylhexane-2,3-diol.
What is the SMILES notation for 3,4,5-trimethylhexane-2,3-diol?
The canonical SMILES for 3,4,5-trimethylhexane-2,3-diol is CC(C)C(C)C(C)(O)C(C)O.
What is the InChIKey of 3,4,5-trimethylhexane-2,3-diol?
The InChIKey is ICVUKJKEYAHFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-6(2)7(3)9(5,11)8(4)10/h6-8,10-11H,1-5H3.
What are the key properties of 3,4,5-trimethylhexane-2,3-diol?
3,4,5-trimethylhexane-2,3-diol has a molecular weight of 160.26 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethylhexane-2,3-diol is sourced from PubChem (CID 67159638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).