(3R,5S)-6-chloro-2-ethyl-3,5-dihydroxy-2,3-dimethylhexanoic acid

C10H19ClO4 — CID 87378952

IUPAC(3R,5S)-6-chloro-2-ethyl-3,5-dihydroxy-2,3-dimethylhexanoic acid
SMILESCCC(C)(C(=O)O)[C@](C)(O)C[C@H](O)CCl
InChIInChI=1S/C10H19ClO4/c1-4-9(2,8(13)14)10(3,15)5-7(12)6-11/h7,12,15H,4-6H2,1-3H3,(H,13,14)/t7-,9?,10+/m0/s1
InChIKeyUXPKENDQRWVLDL-AMASYANCSA-N
MW238.71 g/mol
LogP1.23
Rot. Bonds6

About (3R,5S)-6-chloro-2-ethyl-3,5-dihydroxy-2,3-dimethylhexanoic acid

(3R,5S)-6-chloro-2-ethyl-3,5-dihydroxy-2,3-dimethylhexanoic acid (PubChem CID 87378952) has the molecular formula C10H19ClO4 and a molecular weight of 238.71 g/mol. Its IUPAC name is (3R,5S)-6-chloro-2-ethyl-3,5-dihydroxy-2,3-dimethylhexanoic acid.

Molecular Properties

Compound Name(3R,5S)-6-chloro-2-ethyl-3,5-dihydroxy-2,3-dimethylhexanoic acid
PubChem CID87378952
Molecular FormulaC10H19ClO4
Molecular Weight238.71 g/mol
Exact Mass238.10
IUPAC Name(3R,5S)-6-chloro-2-ethyl-3,5-dihydroxy-2,3-dimethylhexanoic acid
SMILESCCC(C)(C(=O)O)[C@](C)(O)C[C@H](O)CCl
InChIInChI=1S/C10H19ClO4/c1-4-9(2,8(13)14)10(3,15)5-7(12)6-11/h7,12,15H,4-6H2,1-3H3,(H,13,14)/t7-,9?,10+/m0/s1
InChIKeyUXPKENDQRWVLDL-AMASYANCSA-N
XLogP1.23
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,5S)-6-chloro-2-ethyl-3,5-dihydroxy-2,3-dimethylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-6-chloro-2-ethyl-3,5-dihydroxy-2,3-dimethylhexanoic acid?
The IUPAC name of (3R,5S)-6-chloro-2-ethyl-3,5-dihydroxy-2,3-dimethylhexanoic acid (CID 87378952) is (3R,5S)-6-chloro-2-ethyl-3,5-dihydroxy-2,3-dimethylhexanoic acid.
What is the SMILES notation for (3R,5S)-6-chloro-2-ethyl-3,5-dihydroxy-2,3-dimethylhexanoic acid?
The canonical SMILES for (3R,5S)-6-chloro-2-ethyl-3,5-dihydroxy-2,3-dimethylhexanoic acid is CCC(C)(C(=O)O)[C@](C)(O)C[C@H](O)CCl.
What is the InChIKey of (3R,5S)-6-chloro-2-ethyl-3,5-dihydroxy-2,3-dimethylhexanoic acid?
The InChIKey is UXPKENDQRWVLDL-AMASYANCSA-N. The full InChI is InChI=1S/C10H19ClO4/c1-4-9(2,8(13)14)10(3,15)5-7(12)6-11/h7,12,15H,4-6H2,1-3H3,(H,13,14)/t7-,9?,10+/m0/s1.
What are the key properties of (3R,5S)-6-chloro-2-ethyl-3,5-dihydroxy-2,3-dimethylhexanoic acid?
(3R,5S)-6-chloro-2-ethyl-3,5-dihydroxy-2,3-dimethylhexanoic acid has a molecular weight of 238.71 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-6-chloro-2-ethyl-3,5-dihydroxy-2,3-dimethylhexanoic acid is sourced from PubChem (CID 87378952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).