3,4-diethylhexane-1,3,4-triol

C10H22O3 — CID 141316281

IUPAC3,4-diethylhexane-1,3,4-triol
SMILESCCC(O)(CC)C(O)(CC)CCO
InChIInChI=1S/C10H22O3/c1-4-9(12,5-2)10(13,6-3)7-8-11/h11-13H,4-8H2,1-3H3
InChIKeyOQLUTATUCCBIAU-UHFFFAOYSA-N
MW190.28 g/mol
LogP1.06
Rot. Bonds6

About 3,4-diethylhexane-1,3,4-triol

3,4-diethylhexane-1,3,4-triol (PubChem CID 141316281) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is 3,4-diethylhexane-1,3,4-triol.

Molecular Properties

Compound Name3,4-diethylhexane-1,3,4-triol
PubChem CID141316281
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Name3,4-diethylhexane-1,3,4-triol
SMILESCCC(O)(CC)C(O)(CC)CCO
InChIInChI=1S/C10H22O3/c1-4-9(12,5-2)10(13,6-3)7-8-11/h11-13H,4-8H2,1-3H3
InChIKeyOQLUTATUCCBIAU-UHFFFAOYSA-N
XLogP1.06
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethylhexane-1,3,4-triol?
The IUPAC name of 3,4-diethylhexane-1,3,4-triol (CID 141316281) is 3,4-diethylhexane-1,3,4-triol.
What is the SMILES notation for 3,4-diethylhexane-1,3,4-triol?
The canonical SMILES for 3,4-diethylhexane-1,3,4-triol is CCC(O)(CC)C(O)(CC)CCO.
What is the InChIKey of 3,4-diethylhexane-1,3,4-triol?
The InChIKey is OQLUTATUCCBIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3/c1-4-9(12,5-2)10(13,6-3)7-8-11/h11-13H,4-8H2,1-3H3.
What are the key properties of 3,4-diethylhexane-1,3,4-triol?
3,4-diethylhexane-1,3,4-triol has a molecular weight of 190.28 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethylhexane-1,3,4-triol is sourced from PubChem (CID 141316281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).