ethyl 6-[2-(bromomethyl)phenoxy]-2,2-dimethylhexanoate

C17H25BrO3 — CID 121269614

IUPACethyl 6-[2-(bromomethyl)phenoxy]-2,2-dimethylhexanoate
SMILESCCOC(=O)C(C)(C)CCCCOc1ccccc1CBr
InChIInChI=1S/C17H25BrO3/c1-4-20-16(19)17(2,3)11-7-8-12-21-15-10-6-5-9-14(15)13-18/h5-6,9-10H,4,7-8,11-13H2,1-3H3
InChIKeyYHEPKWLXXQNBJG-UHFFFAOYSA-N
MW357.29 g/mol
LogP4.72
Rot. Bonds9

About ethyl 6-[2-(bromomethyl)phenoxy]-2,2-dimethylhexanoate

ethyl 6-[2-(bromomethyl)phenoxy]-2,2-dimethylhexanoate (PubChem CID 121269614) has the molecular formula C17H25BrO3 and a molecular weight of 357.29 g/mol. Its IUPAC name is ethyl 6-[2-(bromomethyl)phenoxy]-2,2-dimethylhexanoate.

Molecular Properties

Compound Nameethyl 6-[2-(bromomethyl)phenoxy]-2,2-dimethylhexanoate
PubChem CID121269614
Molecular FormulaC17H25BrO3
Molecular Weight357.29 g/mol
Exact Mass356.10
IUPAC Nameethyl 6-[2-(bromomethyl)phenoxy]-2,2-dimethylhexanoate
SMILESCCOC(=O)C(C)(C)CCCCOc1ccccc1CBr
InChIInChI=1S/C17H25BrO3/c1-4-20-16(19)17(2,3)11-7-8-12-21-15-10-6-5-9-14(15)13-18/h5-6,9-10H,4,7-8,11-13H2,1-3H3
InChIKeyYHEPKWLXXQNBJG-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 54.72
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

1-(bromomethyl)-2-dodecoxybenzene
CID 63534495
1-(bromomethyl)-2-propoxybenzene
CID 43141572
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate
CID 145082384
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442
methyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate
CID 59138116
ethyl 2-[2-(bromomethyl)phenoxy]propanoate
CID 11808300
ethyl 2,2-dimethyl-6-[4-[5-(pyridin-2-ylmethoxy)pentoxy]phenoxy]hexanoate
CID 14327286
1-(4-bromobutoxy)pentane;1-chloro-4-(4-chlorobutoxy)butane;ethyl 2,2-dimethyl-6-pentoxyhexanoate;ethyl 6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoate;ethyl 2-methylpropanoate
CID 158891843
ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
1-(bromomethyl)-2-(3,3,3-trifluoropropoxy)benzene
CID 64567747
4-(2-ethylphenoxy)butanamide
CID 82040636

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(bromomethyl)phenoxy]-2,2-dimethylhexanoate?
The IUPAC name of ethyl 6-[2-(bromomethyl)phenoxy]-2,2-dimethylhexanoate (CID 121269614) is ethyl 6-[2-(bromomethyl)phenoxy]-2,2-dimethylhexanoate.
What is the SMILES notation for ethyl 6-[2-(bromomethyl)phenoxy]-2,2-dimethylhexanoate?
The canonical SMILES for ethyl 6-[2-(bromomethyl)phenoxy]-2,2-dimethylhexanoate is CCOC(=O)C(C)(C)CCCCOc1ccccc1CBr.
What is the InChIKey of ethyl 6-[2-(bromomethyl)phenoxy]-2,2-dimethylhexanoate?
The InChIKey is YHEPKWLXXQNBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO3/c1-4-20-16(19)17(2,3)11-7-8-12-21-15-10-6-5-9-14(15)13-18/h5-6,9-10H,4,7-8,11-13H2,1-3H3.
What are the key properties of ethyl 6-[2-(bromomethyl)phenoxy]-2,2-dimethylhexanoate?
ethyl 6-[2-(bromomethyl)phenoxy]-2,2-dimethylhexanoate has a molecular weight of 357.29 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(bromomethyl)phenoxy]-2,2-dimethylhexanoate is sourced from PubChem (CID 121269614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).