(5S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid

C10H17ClO4 — CID 57135318

IUPAC(5S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)C[C@H](O)CCl
InChIInChI=1S/C10H17ClO4/c1-10(2,3)8(9(14)15)7(13)4-6(12)5-11/h6,8,12H,4-5H2,1-3H3,(H,14,15)/t6-,8?/m0/s1
InChIKeyFSTTXKWYQFWHHM-UUEFVBAFSA-N
MW236.69 g/mol
LogP1.29
Rot. Bonds5

About (5S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid

(5S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid (PubChem CID 57135318) has the molecular formula C10H17ClO4 and a molecular weight of 236.69 g/mol. Its IUPAC name is (5S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid
PubChem CID57135318
Molecular FormulaC10H17ClO4
Molecular Weight236.69 g/mol
Exact Mass236.08
IUPAC Name(5S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)C[C@H](O)CCl
InChIInChI=1S/C10H17ClO4/c1-10(2,3)8(9(14)15)7(13)4-6(12)5-11/h6,8,12H,4-5H2,1-3H3,(H,14,15)/t6-,8?/m0/s1
InChIKeyFSTTXKWYQFWHHM-UUEFVBAFSA-N
XLogP1.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.69
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid?
The IUPAC name of (5S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid (CID 57135318) is (5S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid.
What is the SMILES notation for (5S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid?
The canonical SMILES for (5S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid is CC(C)(C)C(C(=O)O)C(=O)C[C@H](O)CCl.
What is the InChIKey of (5S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid?
The InChIKey is FSTTXKWYQFWHHM-UUEFVBAFSA-N. The full InChI is InChI=1S/C10H17ClO4/c1-10(2,3)8(9(14)15)7(13)4-6(12)5-11/h6,8,12H,4-5H2,1-3H3,(H,14,15)/t6-,8?/m0/s1.
What are the key properties of (5S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid?
(5S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid has a molecular weight of 236.69 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid is sourced from PubChem (CID 57135318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).