methyl 5-(3-bromo-2-methylphenoxy)pentanoate

C13H17BrO3 — CID 170323620

IUPACmethyl 5-(3-bromo-2-methylphenoxy)pentanoate
SMILESCOC(=O)CCCCOc1cccc(Br)c1C
InChIInChI=1S/C13H17BrO3/c1-10-11(14)6-5-7-12(10)17-9-4-3-8-13(15)16-2/h5-7H,3-4,8-9H2,1-2H3
InChIKeyJIRKWFDYKMISIT-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.48
Rot. Bonds6

About methyl 5-(3-bromo-2-methylphenoxy)pentanoate

methyl 5-(3-bromo-2-methylphenoxy)pentanoate (PubChem CID 170323620) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is methyl 5-(3-bromo-2-methylphenoxy)pentanoate.

Molecular Properties

Compound Namemethyl 5-(3-bromo-2-methylphenoxy)pentanoate
PubChem CID170323620
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Namemethyl 5-(3-bromo-2-methylphenoxy)pentanoate
SMILESCOC(=O)CCCCOc1cccc(Br)c1C
InChIInChI=1S/C13H17BrO3/c1-10-11(14)6-5-7-12(10)17-9-4-3-8-13(15)16-2/h5-7H,3-4,8-9H2,1-2H3
InChIKeyJIRKWFDYKMISIT-UHFFFAOYSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 9-(3-bromo-2-methylphenoxy)nonanoate
CID 170321461
methyl 4-(2,3-dimethylphenoxy)butanoate
CID 43378041
methyl 2-[4-[2-(3-bromo-2-methylphenoxy)ethoxy]phenyl]acetate
CID 170321803
1-bromo-3-butoxy-2-methylbenzene
CID 148580780
methyl 4-(2-fluoro-3-methylphenoxy)butanoate
CID 103988294
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114
methyl 4-(2-amino-3-methylphenoxy)butanoate
CID 43437986
methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene
CID 86697160
methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate
CID 102442509
methyl 4-(2,4-dibromophenoxy)butanoate
CID 43378226
1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine
CID 176718659

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-bromo-2-methylphenoxy)pentanoate?
The IUPAC name of methyl 5-(3-bromo-2-methylphenoxy)pentanoate (CID 170323620) is methyl 5-(3-bromo-2-methylphenoxy)pentanoate.
What is the SMILES notation for methyl 5-(3-bromo-2-methylphenoxy)pentanoate?
The canonical SMILES for methyl 5-(3-bromo-2-methylphenoxy)pentanoate is COC(=O)CCCCOc1cccc(Br)c1C.
What is the InChIKey of methyl 5-(3-bromo-2-methylphenoxy)pentanoate?
The InChIKey is JIRKWFDYKMISIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-10-11(14)6-5-7-12(10)17-9-4-3-8-13(15)16-2/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of methyl 5-(3-bromo-2-methylphenoxy)pentanoate?
methyl 5-(3-bromo-2-methylphenoxy)pentanoate has a molecular weight of 301.18 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-bromo-2-methylphenoxy)pentanoate is sourced from PubChem (CID 170323620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).