tert-butyl 3-(6-bromohexoxy)propanoate

C13H25BrO3 — CID 165436316

IUPACtert-butyl 3-(6-bromohexoxy)propanoate
SMILESCC(C)(C)OC(=O)CCOCCCCCCBr
InChIInChI=1S/C13H25BrO3/c1-13(2,3)17-12(15)8-11-16-10-7-5-4-6-9-14/h4-11H2,1-3H3
InChIKeyDSMZSBTUDCWENF-UHFFFAOYSA-N
MW309.24 g/mol
LogP3.69
Rot. Bonds9

About tert-butyl 3-(6-bromohexoxy)propanoate

tert-butyl 3-(6-bromohexoxy)propanoate (PubChem CID 165436316) has the molecular formula C13H25BrO3 and a molecular weight of 309.24 g/mol. Its IUPAC name is tert-butyl 3-(6-bromohexoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(6-bromohexoxy)propanoate
PubChem CID165436316
Molecular FormulaC13H25BrO3
Molecular Weight309.24 g/mol
Exact Mass308.10
IUPAC Nametert-butyl 3-(6-bromohexoxy)propanoate
SMILESCC(C)(C)OC(=O)CCOCCCCCCBr
InChIInChI=1S/C13H25BrO3/c1-13(2,3)17-12(15)8-11-16-10-7-5-4-6-9-14/h4-11H2,1-3H3
InChIKeyDSMZSBTUDCWENF-UHFFFAOYSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 53.69
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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Related Compounds

tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170917699
tert-butyl 6-(4-pentoxybutoxy)hexanoate
CID 135210268
2-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecoxy]acetic acid
CID 167705812
tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate
CID 87242524
tert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate
CID 170192834
tert-butyl 3-(3-methoxypropoxy)propanoate
CID 116659194
acetonitrile;6-bromohexan-1-ol;tert-butyl 3-(6-bromohexoxy)propanoate;tert-butyl prop-2-enoate;methane
CID 167661793
tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate
CID 129086852
tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate
CID 177270276
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 165011852

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-bromohexoxy)propanoate?
The IUPAC name of tert-butyl 3-(6-bromohexoxy)propanoate (CID 165436316) is tert-butyl 3-(6-bromohexoxy)propanoate.
What is the SMILES notation for tert-butyl 3-(6-bromohexoxy)propanoate?
The canonical SMILES for tert-butyl 3-(6-bromohexoxy)propanoate is CC(C)(C)OC(=O)CCOCCCCCCBr.
What is the InChIKey of tert-butyl 3-(6-bromohexoxy)propanoate?
The InChIKey is DSMZSBTUDCWENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO3/c1-13(2,3)17-12(15)8-11-16-10-7-5-4-6-9-14/h4-11H2,1-3H3.
What are the key properties of tert-butyl 3-(6-bromohexoxy)propanoate?
tert-butyl 3-(6-bromohexoxy)propanoate has a molecular weight of 309.24 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-bromohexoxy)propanoate is sourced from PubChem (CID 165436316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).