butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate

C14H19BrO4 — CID 112621145

IUPACbutyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate
SMILESCCCCOC(=O)COc1c(C)cc(Br)cc1CO
InChIInChI=1S/C14H19BrO4/c1-3-4-5-18-13(17)9-19-14-10(2)6-12(15)7-11(14)8-16/h6-7,16H,3-5,8-9H2,1-2H3
InChIKeyLCMYJWAURAMWFC-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.97
Rot. Bonds7

About butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate

butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate (PubChem CID 112621145) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate
PubChem CID112621145
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Namebutyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate
SMILESCCCCOC(=O)COc1c(C)cc(Br)cc1CO
InChIInChI=1S/C14H19BrO4/c1-3-4-5-18-13(17)9-19-14-10(2)6-12(15)7-11(14)8-16/h6-7,16H,3-5,8-9H2,1-2H3
InChIKeyLCMYJWAURAMWFC-UHFFFAOYSA-N
XLogP2.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol
CID 112621049
(5-bromo-3-methyl-2-propoxyphenyl)methanol
CID 112621128
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol
CID 112620944
butyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate
CID 65453910
ethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate
CID 115961358
[5-bromo-2-(2-bromoprop-2-enoxy)-3-methylphenyl]methanol
CID 112621176
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-pentan-3-ylacetamide
CID 115962242
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide
CID 112621010
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone
CID 115962201
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide
CID 112620979
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate
CID 112620712

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate?
The IUPAC name of butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate (CID 112621145) is butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate.
What is the SMILES notation for butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate?
The canonical SMILES for butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate is CCCCOC(=O)COc1c(C)cc(Br)cc1CO.
What is the InChIKey of butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate?
The InChIKey is LCMYJWAURAMWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4/c1-3-4-5-18-13(17)9-19-14-10(2)6-12(15)7-11(14)8-16/h6-7,16H,3-5,8-9H2,1-2H3.
What are the key properties of butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate?
butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate has a molecular weight of 331.21 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate is sourced from PubChem (CID 112621145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).