2-methoxyhexane-1,4,5-triol

C7H16O4 — CID 145388583

IUPAC2-methoxyhexane-1,4,5-triol
SMILESCOC(CO)CC(O)C(C)O
InChIInChI=1S/C7H16O4/c1-5(9)7(10)3-6(4-8)11-2/h5-10H,3-4H2,1-2H3
InChIKeySPYNTTBKCSYQQU-UHFFFAOYSA-N
MW164.20 g/mol
LogP-0.87
Rot. Bonds5

About 2-methoxyhexane-1,4,5-triol

2-methoxyhexane-1,4,5-triol (PubChem CID 145388583) has the molecular formula C7H16O4 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2-methoxyhexane-1,4,5-triol.

Molecular Properties

Compound Name2-methoxyhexane-1,4,5-triol
PubChem CID145388583
Molecular FormulaC7H16O4
Molecular Weight164.20 g/mol
Exact Mass164.10
IUPAC Name2-methoxyhexane-1,4,5-triol
SMILESCOC(CO)CC(O)C(C)O
InChIInChI=1S/C7H16O4/c1-5(9)7(10)3-6(4-8)11-2/h5-10H,3-4H2,1-2H3
InChIKeySPYNTTBKCSYQQU-UHFFFAOYSA-N
XLogP-0.87
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyhexane-1,4,5-triol?
The IUPAC name of 2-methoxyhexane-1,4,5-triol (CID 145388583) is 2-methoxyhexane-1,4,5-triol.
What is the SMILES notation for 2-methoxyhexane-1,4,5-triol?
The canonical SMILES for 2-methoxyhexane-1,4,5-triol is COC(CO)CC(O)C(C)O.
What is the InChIKey of 2-methoxyhexane-1,4,5-triol?
The InChIKey is SPYNTTBKCSYQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4/c1-5(9)7(10)3-6(4-8)11-2/h5-10H,3-4H2,1-2H3.
What are the key properties of 2-methoxyhexane-1,4,5-triol?
2-methoxyhexane-1,4,5-triol has a molecular weight of 164.20 g/mol, XLogP of -0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyhexane-1,4,5-triol is sourced from PubChem (CID 145388583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).