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

C10H17ClO4 — CID 87527953

IUPAC(2S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid
SMILESCC(C)(C)[C@H](C(=O)O)C(=O)CC(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-XDKWHASVSA-N
MW236.69 g/mol
LogP1.29
Rot. Bonds5

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

(2S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid (PubChem CID 87527953) has the molecular formula C10H17ClO4 and a molecular weight of 236.69 g/mol. Its IUPAC name is (2S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid
PubChem CID87527953
Molecular FormulaC10H17ClO4
Molecular Weight236.69 g/mol
Exact Mass236.08
IUPAC Name(2S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid
SMILESCC(C)(C)[C@H](C(=O)O)C(=O)CC(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-XDKWHASVSA-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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Related Compounds

2-Tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid
CID 21896425
2-Tert-butyl-6-chloro-3,5-dihydroxyhexanoic acid
CID 21896448
(3R,5R)-5-(chloromethyl)-3,5-dihydroxy-6,6-dimethylheptanoic acid
CID 57053818
(3S)-4-[(1S)-2-chloro-1-hydroxyethyl]-3-hydroxy-5,5-dimethylhexanoic acid
CID 57131376
(5S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid
CID 57135318
(2S)-2-tert-butyl-2-chloro-5-hydroxy-3-oxohexanoic acid
CID 87078079
(2R)-2-tert-butyl-5-hydroxy-3-oxohexanoic acid
CID 87219353
(3R,5S)-2-tert-butyl-6-chloro-3,5-dihydroxyhexanoic acid
CID 87219421
(3R,5S)-6-chloro-2-ethyl-3,5-dihydroxy-2,3-dimethylhexanoic acid
CID 87378952
5-(Chloromethyl)-5-hydroxy-6,6-dimethyl-3-oxoheptanoic acid
CID 117763060
Chloro 2-tert-butyl-5-hydroxy-3-oxohexanoate
CID 117764292
chloro (5S)-2-tert-butyl-5-hydroxy-3-oxohexanoate
CID 123294035

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid?
The IUPAC name of (2S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid (CID 87527953) is (2S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid.
What is the SMILES notation for (2S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid?
The canonical SMILES for (2S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid is CC(C)(C)[C@H](C(=O)O)C(=O)CC(O)CCl.
What is the InChIKey of (2S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid?
The InChIKey is FSTTXKWYQFWHHM-XDKWHASVSA-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 (2S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid?
(2S)-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 (2S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid is sourced from PubChem (CID 87527953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).