3-hydroxy-3-(2-hydroxyethyl)-5-methylhexanoic acid

C9H18O4 — CID 46231571

IUPAC3-hydroxy-3-(2-hydroxyethyl)-5-methylhexanoic acid
SMILESCC(C)CC(O)(CCO)CC(=O)O
InChIInChI=1S/C9H18O4/c1-7(2)5-9(13,3-4-10)6-8(11)12/h7,10,13H,3-6H2,1-2H3,(H,11,12)
InChIKeyXRWHRVHFRUOPRZ-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.62
Rot. Bonds6

About 3-hydroxy-3-(2-hydroxyethyl)-5-methylhexanoic acid

3-hydroxy-3-(2-hydroxyethyl)-5-methylhexanoic acid (PubChem CID 46231571) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3-hydroxy-3-(2-hydroxyethyl)-5-methylhexanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-(2-hydroxyethyl)-5-methylhexanoic acid
PubChem CID46231571
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name3-hydroxy-3-(2-hydroxyethyl)-5-methylhexanoic acid
SMILESCC(C)CC(O)(CCO)CC(=O)O
InChIInChI=1S/C9H18O4/c1-7(2)5-9(13,3-4-10)6-8(11)12/h7,10,13H,3-6H2,1-2H3,(H,11,12)
InChIKeyXRWHRVHFRUOPRZ-UHFFFAOYSA-N
XLogP0.62
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.62
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)-5-methylhexanoic acid?
The IUPAC name of 3-hydroxy-3-(2-hydroxyethyl)-5-methylhexanoic acid (CID 46231571) is 3-hydroxy-3-(2-hydroxyethyl)-5-methylhexanoic acid.
What is the SMILES notation for 3-hydroxy-3-(2-hydroxyethyl)-5-methylhexanoic acid?
The canonical SMILES for 3-hydroxy-3-(2-hydroxyethyl)-5-methylhexanoic acid is CC(C)CC(O)(CCO)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-(2-hydroxyethyl)-5-methylhexanoic acid?
The InChIKey is XRWHRVHFRUOPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-7(2)5-9(13,3-4-10)6-8(11)12/h7,10,13H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-hydroxy-3-(2-hydroxyethyl)-5-methylhexanoic acid?
3-hydroxy-3-(2-hydroxyethyl)-5-methylhexanoic acid has a molecular weight of 190.24 g/mol, XLogP of 0.62, 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)-5-methylhexanoic acid is sourced from PubChem (CID 46231571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).