tert-butyl 2-(6-bromohexoxy)benzoate

C17H25BrO3 — CID 166524944

IUPACtert-butyl 2-(6-bromohexoxy)benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1OCCCCCCBr
InChIInChI=1S/C17H25BrO3/c1-17(2,3)21-16(19)14-10-6-7-11-15(14)20-13-9-5-4-8-12-18/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3
InChIKeySXGBNPNIVRQMKS-UHFFFAOYSA-N
MW357.29 g/mol
LogP4.98
Rot. Bonds8

About tert-butyl 2-(6-bromohexoxy)benzoate

tert-butyl 2-(6-bromohexoxy)benzoate (PubChem CID 166524944) has the molecular formula C17H25BrO3 and a molecular weight of 357.29 g/mol. Its IUPAC name is tert-butyl 2-(6-bromohexoxy)benzoate.

Molecular Properties

Compound Nametert-butyl 2-(6-bromohexoxy)benzoate
PubChem CID166524944
Molecular FormulaC17H25BrO3
Molecular Weight357.29 g/mol
Exact Mass356.10
IUPAC Nametert-butyl 2-(6-bromohexoxy)benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1OCCCCCCBr
InChIInChI=1S/C17H25BrO3/c1-17(2,3)21-16(19)14-10-6-7-11-15(14)20-13-9-5-4-8-12-18/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3
InChIKeySXGBNPNIVRQMKS-UHFFFAOYSA-N
XLogP4.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 54.98
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

methyl 2-(4-bromobutoxy)benzoate
CID 11066070
[4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate
CID 18443744
tert-butyl 2-butoxybenzoate;methylcarbamic acid
CID 143334798
[2-(4-bromobutoxy)phenyl]-phenylmethanone
CID 12660376
tert-butyl 2-[2-(1-methoxyethoxy)ethoxy]benzoate
CID 59950369
tert-butyl 2-(2-methoxy-2-oxoethoxy)benzoate
CID 134353565
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
1-(9-bromononoxy)-2-tert-butylbenzene
CID 105343207
methyl 2-(6-chlorohexoxy)benzoate
CID 55053094
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
2-(5-bromopentoxy)phenol
CID 13197601

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-bromohexoxy)benzoate?
The IUPAC name of tert-butyl 2-(6-bromohexoxy)benzoate (CID 166524944) is tert-butyl 2-(6-bromohexoxy)benzoate.
What is the SMILES notation for tert-butyl 2-(6-bromohexoxy)benzoate?
The canonical SMILES for tert-butyl 2-(6-bromohexoxy)benzoate is CC(C)(C)OC(=O)c1ccccc1OCCCCCCBr.
What is the InChIKey of tert-butyl 2-(6-bromohexoxy)benzoate?
The InChIKey is SXGBNPNIVRQMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO3/c1-17(2,3)21-16(19)14-10-6-7-11-15(14)20-13-9-5-4-8-12-18/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of tert-butyl 2-(6-bromohexoxy)benzoate?
tert-butyl 2-(6-bromohexoxy)benzoate has a molecular weight of 357.29 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-bromohexoxy)benzoate is sourced from PubChem (CID 166524944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).