benzyl (4R,5R)-4,5-dichlorohexanoate

C13H16Cl2O2 — CID 166446710

IUPACbenzyl (4R,5R)-4,5-dichlorohexanoate
SMILESC[C@@H](Cl)[C@H](Cl)CCC(=O)OCc1ccccc1
InChIInChI=1S/C13H16Cl2O2/c1-10(14)12(15)7-8-13(16)17-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12-/m1/s1
InChIKeyWWVNXSMSRJSGJL-ZYHUDNBSSA-N
MW275.17 g/mol
LogP3.74
Rot. Bonds6

About benzyl (4R,5R)-4,5-dichlorohexanoate

benzyl (4R,5R)-4,5-dichlorohexanoate (PubChem CID 166446710) has the molecular formula C13H16Cl2O2 and a molecular weight of 275.17 g/mol. Its IUPAC name is benzyl (4R,5R)-4,5-dichlorohexanoate.

Molecular Properties

Compound Namebenzyl (4R,5R)-4,5-dichlorohexanoate
PubChem CID166446710
Molecular FormulaC13H16Cl2O2
Molecular Weight275.17 g/mol
Exact Mass274.05
IUPAC Namebenzyl (4R,5R)-4,5-dichlorohexanoate
SMILESC[C@@H](Cl)[C@H](Cl)CCC(=O)OCc1ccccc1
InChIInChI=1S/C13H16Cl2O2/c1-10(14)12(15)7-8-13(16)17-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12-/m1/s1
InChIKeyWWVNXSMSRJSGJL-ZYHUDNBSSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl (4R,5R)-4,5-dichlorohexanoate 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

benzyl (4S)-4-fluoropentanoate
CID 162416936
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
benzyl 4-acetyloxy-4-aminobutanoate
CID 138751106
(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid
CID 70073990
benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548
benzyl 5-hydroxyhexanoate
CID 86132450
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl 6-hydroxy-5-methylheptanoate
CID 163967493
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-hydroxybutanoate
CID 562226
benzyl 4-amino-5-oxooctanoate
CID 123170480
6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
CID 24978294

Frequently Asked Questions

What is the IUPAC name of benzyl (4R,5R)-4,5-dichlorohexanoate?
The IUPAC name of benzyl (4R,5R)-4,5-dichlorohexanoate (CID 166446710) is benzyl (4R,5R)-4,5-dichlorohexanoate.
What is the SMILES notation for benzyl (4R,5R)-4,5-dichlorohexanoate?
The canonical SMILES for benzyl (4R,5R)-4,5-dichlorohexanoate is C[C@@H](Cl)[C@H](Cl)CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4R,5R)-4,5-dichlorohexanoate?
The InChIKey is WWVNXSMSRJSGJL-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H16Cl2O2/c1-10(14)12(15)7-8-13(16)17-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12-/m1/s1.
What are the key properties of benzyl (4R,5R)-4,5-dichlorohexanoate?
benzyl (4R,5R)-4,5-dichlorohexanoate has a molecular weight of 275.17 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,5R)-4,5-dichlorohexanoate is sourced from PubChem (CID 166446710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).