[3-[2-hydroxy-3-(2-methylpropanoyloxy)propoxy]-2-methylpropyl] 2-bromo-3-phenylbutanoate

C21H31BrO6 — CID 59464473

IUPAC[3-[2-hydroxy-3-(2-methylpropanoyloxy)propoxy]-2-methylpropyl] 2-bromo-3-phenylbutanoate
SMILESCC(COCC(O)COC(=O)C(C)C)COC(=O)C(Br)C(C)c1ccccc1
InChIInChI=1S/C21H31BrO6/c1-14(2)20(24)28-13-18(23)12-26-10-15(3)11-27-21(25)19(22)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-19,23H,10-13H2,1-4H3
InChIKeyAONCOENVINMRAW-UHFFFAOYSA-N
MW459.38 g/mol
LogP3.31
Rot. Bonds12

About [3-[2-hydroxy-3-(2-methylpropanoyloxy)propoxy]-2-methylpropyl] 2-bromo-3-phenylbutanoate

[3-[2-hydroxy-3-(2-methylpropanoyloxy)propoxy]-2-methylpropyl] 2-bromo-3-phenylbutanoate (PubChem CID 59464473) has the molecular formula C21H31BrO6 and a molecular weight of 459.38 g/mol. Its IUPAC name is [3-[2-hydroxy-3-(2-methylpropanoyloxy)propoxy]-2-methylpropyl] 2-bromo-3-phenylbutanoate.

Molecular Properties

Compound Name[3-[2-hydroxy-3-(2-methylpropanoyloxy)propoxy]-2-methylpropyl] 2-bromo-3-phenylbutanoate
PubChem CID59464473
Molecular FormulaC21H31BrO6
Molecular Weight459.38 g/mol
Exact Mass458.13
IUPAC Name[3-[2-hydroxy-3-(2-methylpropanoyloxy)propoxy]-2-methylpropyl] 2-bromo-3-phenylbutanoate
SMILESCC(COCC(O)COC(=O)C(C)C)COC(=O)C(Br)C(C)c1ccccc1
InChIInChI=1S/C21H31BrO6/c1-14(2)20(24)28-13-18(23)12-26-10-15(3)11-27-21(25)19(22)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-19,23H,10-13H2,1-4H3
InChIKeyAONCOENVINMRAW-UHFFFAOYSA-N
XLogP3.31
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-[3-[[4-(1-methoxyethyl)phenyl]methoxy]-2-methylpropoxy]propyl] 2-methylpropanoate
CID 59464443
2-phenylpropyl 2-methylpropanoate
CID 576240
[2-hydroxy-3-[2-methyl-3-[2-[4-(2-methylpropanoyl)phenoxy]acetyl]oxypropoxy]propyl] 2-methylpropanoate
CID 59464453
[4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate
CID 123909270
CID 89033326
CID 89033326
2-hydroxypentyl 2-phenylpropanoate
CID 168936674
2-methylbutyl 2-phenylbutanoate
CID 129279414
[3-[[4-(1-methoxyethyl)phenyl]methoxy]-2-methylpropyl] 2-phenylpropanoate
CID 59464519
propan-2-yl (2S)-2-bromo-2-phenylacetate
CID 124636083
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
1-(2,2-diphenylethoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 51063228

Frequently Asked Questions

What is the IUPAC name of [3-[2-hydroxy-3-(2-methylpropanoyloxy)propoxy]-2-methylpropyl] 2-bromo-3-phenylbutanoate?
The IUPAC name of [3-[2-hydroxy-3-(2-methylpropanoyloxy)propoxy]-2-methylpropyl] 2-bromo-3-phenylbutanoate (CID 59464473) is [3-[2-hydroxy-3-(2-methylpropanoyloxy)propoxy]-2-methylpropyl] 2-bromo-3-phenylbutanoate.
What is the SMILES notation for [3-[2-hydroxy-3-(2-methylpropanoyloxy)propoxy]-2-methylpropyl] 2-bromo-3-phenylbutanoate?
The canonical SMILES for [3-[2-hydroxy-3-(2-methylpropanoyloxy)propoxy]-2-methylpropyl] 2-bromo-3-phenylbutanoate is CC(COCC(O)COC(=O)C(C)C)COC(=O)C(Br)C(C)c1ccccc1.
What is the InChIKey of [3-[2-hydroxy-3-(2-methylpropanoyloxy)propoxy]-2-methylpropyl] 2-bromo-3-phenylbutanoate?
The InChIKey is AONCOENVINMRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrO6/c1-14(2)20(24)28-13-18(23)12-26-10-15(3)11-27-21(25)19(22)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-19,23H,10-13H2,1-4H3.
What are the key properties of [3-[2-hydroxy-3-(2-methylpropanoyloxy)propoxy]-2-methylpropyl] 2-bromo-3-phenylbutanoate?
[3-[2-hydroxy-3-(2-methylpropanoyloxy)propoxy]-2-methylpropyl] 2-bromo-3-phenylbutanoate has a molecular weight of 459.38 g/mol, XLogP of 3.31, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-hydroxy-3-(2-methylpropanoyloxy)propoxy]-2-methylpropyl] 2-bromo-3-phenylbutanoate is sourced from PubChem (CID 59464473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).