[(1S)-5-(3-bromopropoxy)-2,3-dihydro-1H-inden-1-yl] butanoate

C16H21BrO3 — CID 90703290

IUPAC[(1S)-5-(3-bromopropoxy)-2,3-dihydro-1H-inden-1-yl] butanoate
SMILESCCCC(=O)O[C@H]1CCc2cc(OCCCBr)ccc21
InChIInChI=1S/C16H21BrO3/c1-2-4-16(18)20-15-8-5-12-11-13(6-7-14(12)15)19-10-3-9-17/h6-7,11,15H,2-5,8-10H2,1H3/t15-/m0/s1
InChIKeyLTCHPYXRGJQFEA-HNNXBMFYSA-N
MW341.25 g/mol
LogP4.18
Rot. Bonds7

About [(1S)-5-(3-bromopropoxy)-2,3-dihydro-1H-inden-1-yl] butanoate

[(1S)-5-(3-bromopropoxy)-2,3-dihydro-1H-inden-1-yl] butanoate (PubChem CID 90703290) has the molecular formula C16H21BrO3 and a molecular weight of 341.25 g/mol. Its IUPAC name is [(1S)-5-(3-bromopropoxy)-2,3-dihydro-1H-inden-1-yl] butanoate.

Molecular Properties

Compound Name[(1S)-5-(3-bromopropoxy)-2,3-dihydro-1H-inden-1-yl] butanoate
PubChem CID90703290
Molecular FormulaC16H21BrO3
Molecular Weight341.25 g/mol
Exact Mass340.07
IUPAC Name[(1S)-5-(3-bromopropoxy)-2,3-dihydro-1H-inden-1-yl] butanoate
SMILESCCCC(=O)O[C@H]1CCc2cc(OCCCBr)ccc21
InChIInChI=1S/C16H21BrO3/c1-2-4-16(18)20-15-8-5-12-11-13(6-7-14(12)15)19-10-3-9-17/h6-7,11,15H,2-5,8-10H2,1H3/t15-/m0/s1
InChIKeyLTCHPYXRGJQFEA-HNNXBMFYSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.18
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-5-(3-bromopropoxy)-2,3-dihydro-1H-inden-1-yl] butanoate?
The IUPAC name of [(1S)-5-(3-bromopropoxy)-2,3-dihydro-1H-inden-1-yl] butanoate (CID 90703290) is [(1S)-5-(3-bromopropoxy)-2,3-dihydro-1H-inden-1-yl] butanoate.
What is the SMILES notation for [(1S)-5-(3-bromopropoxy)-2,3-dihydro-1H-inden-1-yl] butanoate?
The canonical SMILES for [(1S)-5-(3-bromopropoxy)-2,3-dihydro-1H-inden-1-yl] butanoate is CCCC(=O)O[C@H]1CCc2cc(OCCCBr)ccc21.
What is the InChIKey of [(1S)-5-(3-bromopropoxy)-2,3-dihydro-1H-inden-1-yl] butanoate?
The InChIKey is LTCHPYXRGJQFEA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21BrO3/c1-2-4-16(18)20-15-8-5-12-11-13(6-7-14(12)15)19-10-3-9-17/h6-7,11,15H,2-5,8-10H2,1H3/t15-/m0/s1.
What are the key properties of [(1S)-5-(3-bromopropoxy)-2,3-dihydro-1H-inden-1-yl] butanoate?
[(1S)-5-(3-bromopropoxy)-2,3-dihydro-1H-inden-1-yl] butanoate has a molecular weight of 341.25 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-(3-bromopropoxy)-2,3-dihydro-1H-inden-1-yl] butanoate is sourced from PubChem (CID 90703290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).