2-ethoxyhexane-1,2,3-triol

C8H18O4 — CID 57214893

IUPAC2-ethoxyhexane-1,2,3-triol
SMILESCCCC(O)C(O)(CO)OCC
InChIInChI=1S/C8H18O4/c1-3-5-7(10)8(11,6-9)12-4-2/h7,9-11H,3-6H2,1-2H3
InChIKeyYFUSFVVZAGGRBD-UHFFFAOYSA-N
MW178.23 g/mol
LogP-0.14
Rot. Bonds6

About 2-ethoxyhexane-1,2,3-triol

2-ethoxyhexane-1,2,3-triol (PubChem CID 57214893) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-ethoxyhexane-1,2,3-triol.

Molecular Properties

Compound Name2-ethoxyhexane-1,2,3-triol
PubChem CID57214893
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name2-ethoxyhexane-1,2,3-triol
SMILESCCCC(O)C(O)(CO)OCC
InChIInChI=1S/C8H18O4/c1-3-5-7(10)8(11,6-9)12-4-2/h7,9-11H,3-6H2,1-2H3
InChIKeyYFUSFVVZAGGRBD-UHFFFAOYSA-N
XLogP-0.14
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyhexane-1,2,3-triol?
The IUPAC name of 2-ethoxyhexane-1,2,3-triol (CID 57214893) is 2-ethoxyhexane-1,2,3-triol.
What is the SMILES notation for 2-ethoxyhexane-1,2,3-triol?
The canonical SMILES for 2-ethoxyhexane-1,2,3-triol is CCCC(O)C(O)(CO)OCC.
What is the InChIKey of 2-ethoxyhexane-1,2,3-triol?
The InChIKey is YFUSFVVZAGGRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4/c1-3-5-7(10)8(11,6-9)12-4-2/h7,9-11H,3-6H2,1-2H3.
What are the key properties of 2-ethoxyhexane-1,2,3-triol?
2-ethoxyhexane-1,2,3-triol has a molecular weight of 178.23 g/mol, XLogP of -0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyhexane-1,2,3-triol is sourced from PubChem (CID 57214893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).