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

C10H17ClO4 — CID 87078079

IUPAC(2S)-2-tert-butyl-2-chloro-5-hydroxy-3-oxohexanoic acid
SMILESCC(O)CC(=O)[C@](Cl)(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H17ClO4/c1-6(12)5-7(13)10(11,8(14)15)9(2,3)4/h6,12H,5H2,1-4H3,(H,14,15)/t6?,10-/m0/s1
InChIKeyCYCYHVGCHFAAJH-TYICEKJOSA-N
MW236.69 g/mol
LogP1.43
Rot. Bonds4

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

(2S)-2-tert-butyl-2-chloro-5-hydroxy-3-oxohexanoic acid (PubChem CID 87078079) has the molecular formula C10H17ClO4 and a molecular weight of 236.69 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2-chloro-5-hydroxy-3-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-2-chloro-5-hydroxy-3-oxohexanoic acid
PubChem CID87078079
Molecular FormulaC10H17ClO4
Molecular Weight236.69 g/mol
Exact Mass236.08
IUPAC Name(2S)-2-tert-butyl-2-chloro-5-hydroxy-3-oxohexanoic acid
SMILESCC(O)CC(=O)[C@](Cl)(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H17ClO4/c1-6(12)5-7(13)10(11,8(14)15)9(2,3)4/h6,12H,5H2,1-4H3,(H,14,15)/t6?,10-/m0/s1
InChIKeyCYCYHVGCHFAAJH-TYICEKJOSA-N
XLogP1.43
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.69
LogP ≤ 51.43
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 (2S)-2-tert-butyl-2-chloro-5-hydroxy-3-oxohexanoic acid?
The IUPAC name of (2S)-2-tert-butyl-2-chloro-5-hydroxy-3-oxohexanoic acid (CID 87078079) is (2S)-2-tert-butyl-2-chloro-5-hydroxy-3-oxohexanoic acid.
What is the SMILES notation for (2S)-2-tert-butyl-2-chloro-5-hydroxy-3-oxohexanoic acid?
The canonical SMILES for (2S)-2-tert-butyl-2-chloro-5-hydroxy-3-oxohexanoic acid is CC(O)CC(=O)[C@](Cl)(C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-tert-butyl-2-chloro-5-hydroxy-3-oxohexanoic acid?
The InChIKey is CYCYHVGCHFAAJH-TYICEKJOSA-N. The full InChI is InChI=1S/C10H17ClO4/c1-6(12)5-7(13)10(11,8(14)15)9(2,3)4/h6,12H,5H2,1-4H3,(H,14,15)/t6?,10-/m0/s1.
What are the key properties of (2S)-2-tert-butyl-2-chloro-5-hydroxy-3-oxohexanoic acid?
(2S)-2-tert-butyl-2-chloro-5-hydroxy-3-oxohexanoic acid has a molecular weight of 236.69 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-2-chloro-5-hydroxy-3-oxohexanoic acid is sourced from PubChem (CID 87078079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).