(2R)-2-tert-butyl-5-hydroxy-3-oxohexanoic acid

C10H18O4 — CID 87219353

IUPAC(2R)-2-tert-butyl-5-hydroxy-3-oxohexanoic acid
SMILESCC(O)CC(=O)[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C10H18O4/c1-6(11)5-7(12)8(9(13)14)10(2,3)4/h6,8,11H,5H2,1-4H3,(H,13,14)/t6?,8-/m1/s1
InChIKeyGMLGWJGTZCVCRI-QFSRMBNQSA-N
MW202.25 g/mol
LogP1.07
Rot. Bonds4

About (2R)-2-tert-butyl-5-hydroxy-3-oxohexanoic acid

(2R)-2-tert-butyl-5-hydroxy-3-oxohexanoic acid (PubChem CID 87219353) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2R)-2-tert-butyl-5-hydroxy-3-oxohexanoic acid.

Molecular Properties

Compound Name(2R)-2-tert-butyl-5-hydroxy-3-oxohexanoic acid
PubChem CID87219353
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(2R)-2-tert-butyl-5-hydroxy-3-oxohexanoic acid
SMILESCC(O)CC(=O)[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C10H18O4/c1-6(11)5-7(12)8(9(13)14)10(2,3)4/h6,8,11H,5H2,1-4H3,(H,13,14)/t6?,8-/m1/s1
InChIKeyGMLGWJGTZCVCRI-QFSRMBNQSA-N
XLogP1.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-tert-butyl-5-hydroxy-3-oxohexanoic acid?
The IUPAC name of (2R)-2-tert-butyl-5-hydroxy-3-oxohexanoic acid (CID 87219353) is (2R)-2-tert-butyl-5-hydroxy-3-oxohexanoic acid.
What is the SMILES notation for (2R)-2-tert-butyl-5-hydroxy-3-oxohexanoic acid?
The canonical SMILES for (2R)-2-tert-butyl-5-hydroxy-3-oxohexanoic acid is CC(O)CC(=O)[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2R)-2-tert-butyl-5-hydroxy-3-oxohexanoic acid?
The InChIKey is GMLGWJGTZCVCRI-QFSRMBNQSA-N. The full InChI is InChI=1S/C10H18O4/c1-6(11)5-7(12)8(9(13)14)10(2,3)4/h6,8,11H,5H2,1-4H3,(H,13,14)/t6?,8-/m1/s1.
What are the key properties of (2R)-2-tert-butyl-5-hydroxy-3-oxohexanoic acid?
(2R)-2-tert-butyl-5-hydroxy-3-oxohexanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-tert-butyl-5-hydroxy-3-oxohexanoic acid is sourced from PubChem (CID 87219353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).