[(3S,4S)-4-hydroxyhexan-3-yl] benzoate

C13H18O3 — CID 101228669

IUPAC[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
SMILESCC[C@H](OC(=O)c1ccccc1)[C@@H](O)CC
InChIInChI=1S/C13H18O3/c1-3-11(14)12(4-2)16-13(15)10-8-6-5-7-9-10/h5-9,11-12,14H,3-4H2,1-2H3/t11-,12-/m0/s1
InChIKeyNPVCDJYSOXRQIL-RYUDHWBXSA-N
MW222.28 g/mol
LogP2.39
Rot. Bonds5

About [(3S,4S)-4-hydroxyhexan-3-yl] benzoate

[(3S,4S)-4-hydroxyhexan-3-yl] benzoate (PubChem CID 101228669) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is [(3S,4S)-4-hydroxyhexan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
PubChem CID101228669
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
SMILESCC[C@H](OC(=O)c1ccccc1)[C@@H](O)CC
InChIInChI=1S/C13H18O3/c1-3-11(14)12(4-2)16-13(15)10-8-6-5-7-9-10/h5-9,11-12,14H,3-4H2,1-2H3/t11-,12-/m0/s1
InChIKeyNPVCDJYSOXRQIL-RYUDHWBXSA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,4S)-4-hydroxyhexan-3-yl] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

1,2-dihydroxybutyl benzoate
CID 140652937
(6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate
CID 141068159
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
(3-methoxy-1-phenylpentan-2-yl) benzoate
CID 174910500
1-hydroxybutyl benzoate
CID 23042733
(4-benzoyloxy-3-propylhexan-2-yl) benzoate
CID 172556905
1-aminopropyl benzoate;copper
CID 70588917
(4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate
CID 69305022
(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate
CID 141062624
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
(5-benzoyloxy-6-ethyloctan-4-yl) benzoate
CID 141207306
1-dimethoxyphosphorylpropyl benzoate
CID 134920574

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-hydroxyhexan-3-yl] benzoate?
The IUPAC name of [(3S,4S)-4-hydroxyhexan-3-yl] benzoate (CID 101228669) is [(3S,4S)-4-hydroxyhexan-3-yl] benzoate.
What is the SMILES notation for [(3S,4S)-4-hydroxyhexan-3-yl] benzoate?
The canonical SMILES for [(3S,4S)-4-hydroxyhexan-3-yl] benzoate is CC[C@H](OC(=O)c1ccccc1)[C@@H](O)CC.
What is the InChIKey of [(3S,4S)-4-hydroxyhexan-3-yl] benzoate?
The InChIKey is NPVCDJYSOXRQIL-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-11(14)12(4-2)16-13(15)10-8-6-5-7-9-10/h5-9,11-12,14H,3-4H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of [(3S,4S)-4-hydroxyhexan-3-yl] benzoate?
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate has a molecular weight of 222.28 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-hydroxyhexan-3-yl] benzoate is sourced from PubChem (CID 101228669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).