methyl 7-[3-(bromomethyl)phenoxy]heptanoate

C15H21BrO3 — CID 169093591

IUPACmethyl 7-[3-(bromomethyl)phenoxy]heptanoate
SMILESCOC(=O)CCCCCCOc1cccc(CBr)c1
InChIInChI=1S/C15H21BrO3/c1-18-15(17)9-4-2-3-5-10-19-14-8-6-7-13(11-14)12-16/h6-8,11H,2-5,9-10,12H2,1H3
InChIKeyXJEJIGUWLRFSTB-UHFFFAOYSA-N
MW329.23 g/mol
LogP4.08
Rot. Bonds9

About methyl 7-[3-(bromomethyl)phenoxy]heptanoate

methyl 7-[3-(bromomethyl)phenoxy]heptanoate (PubChem CID 169093591) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is methyl 7-[3-(bromomethyl)phenoxy]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3-(bromomethyl)phenoxy]heptanoate
PubChem CID169093591
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Namemethyl 7-[3-(bromomethyl)phenoxy]heptanoate
SMILESCOC(=O)CCCCCCOc1cccc(CBr)c1
InChIInChI=1S/C15H21BrO3/c1-18-15(17)9-4-2-3-5-10-19-14-8-6-7-13(11-14)12-16/h6-8,11H,2-5,9-10,12H2,1H3
InChIKeyXJEJIGUWLRFSTB-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 54.08
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 5-[3-(3-hydroxypropyl)phenoxy]pentanoate
CID 10400711
methyl 6-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 168970083
methyl 6-[3-[2-(diethylamino)-2-oxoethyl]phenoxy]hexanoate
CID 91465715
1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene
CID 71444905
1-(4-bromobutoxy)-3-(bromomethyl)benzene
CID 177328474
methyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride
CID 164593161
methyl 4-[3-[(2-methoxyethylamino)methyl]phenoxy]butanoate
CID 63056407
methyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate
CID 44550617
tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate
CID 67308434
methyl 4-[3-[(cyclopropylamino)methyl]phenoxy]butanoate
CID 60881675
methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
CID 175110743
7-(3-ethylphenoxy)-N-hydroxyheptanamide
CID 39364757

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-(bromomethyl)phenoxy]heptanoate?
The IUPAC name of methyl 7-[3-(bromomethyl)phenoxy]heptanoate (CID 169093591) is methyl 7-[3-(bromomethyl)phenoxy]heptanoate.
What is the SMILES notation for methyl 7-[3-(bromomethyl)phenoxy]heptanoate?
The canonical SMILES for methyl 7-[3-(bromomethyl)phenoxy]heptanoate is COC(=O)CCCCCCOc1cccc(CBr)c1.
What is the InChIKey of methyl 7-[3-(bromomethyl)phenoxy]heptanoate?
The InChIKey is XJEJIGUWLRFSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-18-15(17)9-4-2-3-5-10-19-14-8-6-7-13(11-14)12-16/h6-8,11H,2-5,9-10,12H2,1H3.
What are the key properties of methyl 7-[3-(bromomethyl)phenoxy]heptanoate?
methyl 7-[3-(bromomethyl)phenoxy]heptanoate has a molecular weight of 329.23 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-(bromomethyl)phenoxy]heptanoate is sourced from PubChem (CID 169093591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).