(3S)-4-[(1S)-2-chloro-1-hydroxyethyl]-3-hydroxy-5,5-dimethylhexanoic acid

C10H19ClO4 — CID 57131376

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

About (3S)-4-[(1S)-2-chloro-1-hydroxyethyl]-3-hydroxy-5,5-dimethylhexanoic acid

(3S)-4-[(1S)-2-chloro-1-hydroxyethyl]-3-hydroxy-5,5-dimethylhexanoic acid (PubChem CID 57131376) has the molecular formula C10H19ClO4 and a molecular weight of 238.71 g/mol. Its IUPAC name is (3S)-4-[(1S)-2-chloro-1-hydroxyethyl]-3-hydroxy-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name(3S)-4-[(1S)-2-chloro-1-hydroxyethyl]-3-hydroxy-5,5-dimethylhexanoic acid
PubChem CID57131376
Molecular FormulaC10H19ClO4
Molecular Weight238.71 g/mol
Exact Mass238.10
IUPAC Name(3S)-4-[(1S)-2-chloro-1-hydroxyethyl]-3-hydroxy-5,5-dimethylhexanoic acid
SMILESCC(C)(C)C([C@H](O)CCl)[C@@H](O)CC(=O)O
InChIInChI=1S/C10H19ClO4/c1-10(2,3)9(7(13)5-11)6(12)4-8(14)15/h6-7,9,12-13H,4-5H2,1-3H3,(H,14,15)/t6-,7+,9?/m0/s1
InChIKeyYVKLRCLYTHOKDR-PMDVUHRTSA-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'}

Analyze (3S)-4-[(1S)-2-chloro-1-hydroxyethyl]-3-hydroxy-5,5-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 (3S)-4-[(1S)-2-chloro-1-hydroxyethyl]-3-hydroxy-5,5-dimethylhexanoic acid?
The IUPAC name of (3S)-4-[(1S)-2-chloro-1-hydroxyethyl]-3-hydroxy-5,5-dimethylhexanoic acid (CID 57131376) is (3S)-4-[(1S)-2-chloro-1-hydroxyethyl]-3-hydroxy-5,5-dimethylhexanoic acid.
What is the SMILES notation for (3S)-4-[(1S)-2-chloro-1-hydroxyethyl]-3-hydroxy-5,5-dimethylhexanoic acid?
The canonical SMILES for (3S)-4-[(1S)-2-chloro-1-hydroxyethyl]-3-hydroxy-5,5-dimethylhexanoic acid is CC(C)(C)C([C@H](O)CCl)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S)-4-[(1S)-2-chloro-1-hydroxyethyl]-3-hydroxy-5,5-dimethylhexanoic acid?
The InChIKey is YVKLRCLYTHOKDR-PMDVUHRTSA-N. The full InChI is InChI=1S/C10H19ClO4/c1-10(2,3)9(7(13)5-11)6(12)4-8(14)15/h6-7,9,12-13H,4-5H2,1-3H3,(H,14,15)/t6-,7+,9?/m0/s1.
What are the key properties of (3S)-4-[(1S)-2-chloro-1-hydroxyethyl]-3-hydroxy-5,5-dimethylhexanoic acid?
(3S)-4-[(1S)-2-chloro-1-hydroxyethyl]-3-hydroxy-5,5-dimethylhexanoic 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 (3S)-4-[(1S)-2-chloro-1-hydroxyethyl]-3-hydroxy-5,5-dimethylhexanoic acid is sourced from PubChem (CID 57131376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).