[(2R)-4-iodobutan-2-yl] 4-phenylmethoxybutanoate

C15H21IO3 — CID 10407159

IUPAC[(2R)-4-iodobutan-2-yl] 4-phenylmethoxybutanoate
SMILESC[C@H](CCI)OC(=O)CCCOCc1ccccc1
InChIInChI=1S/C15H21IO3/c1-13(9-10-16)19-15(17)8-5-11-18-12-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3/t13-/m1/s1
InChIKeyDMUCXWHYHRWUAD-CYBMUJFWSA-N
MW376.23 g/mol
LogP3.74
Rot. Bonds9

About [(2R)-4-iodobutan-2-yl] 4-phenylmethoxybutanoate

[(2R)-4-iodobutan-2-yl] 4-phenylmethoxybutanoate (PubChem CID 10407159) has the molecular formula C15H21IO3 and a molecular weight of 376.23 g/mol. Its IUPAC name is [(2R)-4-iodobutan-2-yl] 4-phenylmethoxybutanoate.

Molecular Properties

Compound Name[(2R)-4-iodobutan-2-yl] 4-phenylmethoxybutanoate
PubChem CID10407159
Molecular FormulaC15H21IO3
Molecular Weight376.23 g/mol
Exact Mass376.05
IUPAC Name[(2R)-4-iodobutan-2-yl] 4-phenylmethoxybutanoate
SMILESC[C@H](CCI)OC(=O)CCCOCc1ccccc1
InChIInChI=1S/C15H21IO3/c1-13(9-10-16)19-15(17)8-5-11-18-12-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3/t13-/m1/s1
InChIKeyDMUCXWHYHRWUAD-CYBMUJFWSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

chloro 4-phenylmethoxybutanoate
CID 143253301
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
methyl 8-phenylmethoxyoctanoate
CID 562206
(2S)-2-(methylamino)-6-phenylmethoxyhexan-3-one
CID 165468105
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
2-[4-phenylmethoxybutanoyl(propan-2-yl)amino]acetic acid
CID 119198503
2-oxo-5-phenylmethoxypentanal
CID 166844444
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
4-methylpentan-2-yl 5-phenylpentanoate
CID 91691729

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-iodobutan-2-yl] 4-phenylmethoxybutanoate?
The IUPAC name of [(2R)-4-iodobutan-2-yl] 4-phenylmethoxybutanoate (CID 10407159) is [(2R)-4-iodobutan-2-yl] 4-phenylmethoxybutanoate.
What is the SMILES notation for [(2R)-4-iodobutan-2-yl] 4-phenylmethoxybutanoate?
The canonical SMILES for [(2R)-4-iodobutan-2-yl] 4-phenylmethoxybutanoate is C[C@H](CCI)OC(=O)CCCOCc1ccccc1.
What is the InChIKey of [(2R)-4-iodobutan-2-yl] 4-phenylmethoxybutanoate?
The InChIKey is DMUCXWHYHRWUAD-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21IO3/c1-13(9-10-16)19-15(17)8-5-11-18-12-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3/t13-/m1/s1.
What are the key properties of [(2R)-4-iodobutan-2-yl] 4-phenylmethoxybutanoate?
[(2R)-4-iodobutan-2-yl] 4-phenylmethoxybutanoate has a molecular weight of 376.23 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-iodobutan-2-yl] 4-phenylmethoxybutanoate is sourced from PubChem (CID 10407159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).