4-ethyl-5-methylhexane-1,2,4-triol

C9H20O3 — CID 91264203

IUPAC4-ethyl-5-methylhexane-1,2,4-triol
SMILESCCC(O)(CC(O)CO)C(C)C
InChIInChI=1S/C9H20O3/c1-4-9(12,7(2)3)5-8(11)6-10/h7-8,10-12H,4-6H2,1-3H3
InChIKeyJQFMBCJNYZGNGG-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.53
Rot. Bonds5

About 4-ethyl-5-methylhexane-1,2,4-triol

4-ethyl-5-methylhexane-1,2,4-triol (PubChem CID 91264203) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 4-ethyl-5-methylhexane-1,2,4-triol.

Molecular Properties

Compound Name4-ethyl-5-methylhexane-1,2,4-triol
PubChem CID91264203
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name4-ethyl-5-methylhexane-1,2,4-triol
SMILESCCC(O)(CC(O)CO)C(C)C
InChIInChI=1S/C9H20O3/c1-4-9(12,7(2)3)5-8(11)6-10/h7-8,10-12H,4-6H2,1-3H3
InChIKeyJQFMBCJNYZGNGG-UHFFFAOYSA-N
XLogP0.53
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methylhexane-1,2,4-triol?
The IUPAC name of 4-ethyl-5-methylhexane-1,2,4-triol (CID 91264203) is 4-ethyl-5-methylhexane-1,2,4-triol.
What is the SMILES notation for 4-ethyl-5-methylhexane-1,2,4-triol?
The canonical SMILES for 4-ethyl-5-methylhexane-1,2,4-triol is CCC(O)(CC(O)CO)C(C)C.
What is the InChIKey of 4-ethyl-5-methylhexane-1,2,4-triol?
The InChIKey is JQFMBCJNYZGNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-4-9(12,7(2)3)5-8(11)6-10/h7-8,10-12H,4-6H2,1-3H3.
What are the key properties of 4-ethyl-5-methylhexane-1,2,4-triol?
4-ethyl-5-methylhexane-1,2,4-triol has a molecular weight of 176.26 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methylhexane-1,2,4-triol is sourced from PubChem (CID 91264203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).