(3R,5S)-2-tert-butyl-6-chloro-3,5-dihydroxyhexanoic acid

C10H19ClO4 — CID 87219421

IUPAC(3R,5S)-2-tert-butyl-6-chloro-3,5-dihydroxyhexanoic acid
SMILESCC(C)(C)C(C(=O)O)[C@H](O)C[C@H](O)CCl
InChIInChI=1S/C10H19ClO4/c1-10(2,3)8(9(14)15)7(13)4-6(12)5-11/h6-8,12-13H,4-5H2,1-3H3,(H,14,15)/t6-,7+,8?/m0/s1
InChIKeyQWRQWGWXTKKUGO-KJFJCRTCSA-N
MW238.71 g/mol
LogP1.08
Rot. Bonds5

About (3R,5S)-2-tert-butyl-6-chloro-3,5-dihydroxyhexanoic acid

(3R,5S)-2-tert-butyl-6-chloro-3,5-dihydroxyhexanoic acid (PubChem CID 87219421) has the molecular formula C10H19ClO4 and a molecular weight of 238.71 g/mol. Its IUPAC name is (3R,5S)-2-tert-butyl-6-chloro-3,5-dihydroxyhexanoic acid.

Molecular Properties

Compound Name(3R,5S)-2-tert-butyl-6-chloro-3,5-dihydroxyhexanoic acid
PubChem CID87219421
Molecular FormulaC10H19ClO4
Molecular Weight238.71 g/mol
Exact Mass238.10
IUPAC Name(3R,5S)-2-tert-butyl-6-chloro-3,5-dihydroxyhexanoic acid
SMILESCC(C)(C)C(C(=O)O)[C@H](O)C[C@H](O)CCl
InChIInChI=1S/C10H19ClO4/c1-10(2,3)8(9(14)15)7(13)4-6(12)5-11/h6-8,12-13H,4-5H2,1-3H3,(H,14,15)/t6-,7+,8?/m0/s1
InChIKeyQWRQWGWXTKKUGO-KJFJCRTCSA-N
XLogP1.08
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-2-tert-butyl-6-chloro-3,5-dihydroxyhexanoic acid?
The IUPAC name of (3R,5S)-2-tert-butyl-6-chloro-3,5-dihydroxyhexanoic acid (CID 87219421) is (3R,5S)-2-tert-butyl-6-chloro-3,5-dihydroxyhexanoic acid.
What is the SMILES notation for (3R,5S)-2-tert-butyl-6-chloro-3,5-dihydroxyhexanoic acid?
The canonical SMILES for (3R,5S)-2-tert-butyl-6-chloro-3,5-dihydroxyhexanoic acid is CC(C)(C)C(C(=O)O)[C@H](O)C[C@H](O)CCl.
What is the InChIKey of (3R,5S)-2-tert-butyl-6-chloro-3,5-dihydroxyhexanoic acid?
The InChIKey is QWRQWGWXTKKUGO-KJFJCRTCSA-N. The full InChI is InChI=1S/C10H19ClO4/c1-10(2,3)8(9(14)15)7(13)4-6(12)5-11/h6-8,12-13H,4-5H2,1-3H3,(H,14,15)/t6-,7+,8?/m0/s1.
What are the key properties of (3R,5S)-2-tert-butyl-6-chloro-3,5-dihydroxyhexanoic acid?
(3R,5S)-2-tert-butyl-6-chloro-3,5-dihydroxyhexanoic acid has a molecular weight of 238.71 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-2-tert-butyl-6-chloro-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 87219421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).