3-hydroxy-3-(2-hydroxyethyl)hexanoic acid

C8H16O4 — CID 46231570

IUPAC3-hydroxy-3-(2-hydroxyethyl)hexanoic acid
SMILESCCCC(O)(CCO)CC(=O)O
InChIInChI=1S/C8H16O4/c1-2-3-8(12,4-5-9)6-7(10)11/h9,12H,2-6H2,1H3,(H,10,11)
InChIKeyXDLJFIYVBXXUII-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.37
Rot. Bonds6

About 3-hydroxy-3-(2-hydroxyethyl)hexanoic acid

3-hydroxy-3-(2-hydroxyethyl)hexanoic acid (PubChem CID 46231570) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3-hydroxy-3-(2-hydroxyethyl)hexanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-(2-hydroxyethyl)hexanoic acid
PubChem CID46231570
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name3-hydroxy-3-(2-hydroxyethyl)hexanoic acid
SMILESCCCC(O)(CCO)CC(=O)O
InChIInChI=1S/C8H16O4/c1-2-3-8(12,4-5-9)6-7(10)11/h9,12H,2-6H2,1H3,(H,10,11)
InChIKeyXDLJFIYVBXXUII-UHFFFAOYSA-N
XLogP0.37
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(2-hydroxyethyl)hexanoic acid?
The IUPAC name of 3-hydroxy-3-(2-hydroxyethyl)hexanoic acid (CID 46231570) is 3-hydroxy-3-(2-hydroxyethyl)hexanoic acid.
What is the SMILES notation for 3-hydroxy-3-(2-hydroxyethyl)hexanoic acid?
The canonical SMILES for 3-hydroxy-3-(2-hydroxyethyl)hexanoic acid is CCCC(O)(CCO)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-(2-hydroxyethyl)hexanoic acid?
The InChIKey is XDLJFIYVBXXUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-2-3-8(12,4-5-9)6-7(10)11/h9,12H,2-6H2,1H3,(H,10,11).
What are the key properties of 3-hydroxy-3-(2-hydroxyethyl)hexanoic acid?
3-hydroxy-3-(2-hydroxyethyl)hexanoic acid has a molecular weight of 176.21 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(2-hydroxyethyl)hexanoic acid is sourced from PubChem (CID 46231570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).