methyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate

C15H21FO3 — CID 117242234

IUPACmethyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate
SMILESCOC(=O)C(COc1ccc(F)cc1)CC(C)(C)C
InChIInChI=1S/C15H21FO3/c1-15(2,3)9-11(14(17)18-4)10-19-13-7-5-12(16)6-8-13/h5-8,11H,9-10H2,1-4H3
InChIKeyVSDHBOJKPBVUEF-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.43
Rot. Bonds5

About methyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate

methyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate (PubChem CID 117242234) has the molecular formula C15H21FO3 and a molecular weight of 268.33 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate
PubChem CID117242234
Molecular FormulaC15H21FO3
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Namemethyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate
SMILESCOC(=O)C(COc1ccc(F)cc1)CC(C)(C)C
InChIInChI=1S/C15H21FO3/c1-15(2,3)9-11(14(17)18-4)10-19-13-7-5-12(16)6-8-13/h5-8,11H,9-10H2,1-4H3
InChIKeyVSDHBOJKPBVUEF-UHFFFAOYSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentan-1-ol
CID 117241976
methyl 3-(4-fluorophenoxy)-2-(2-hydroxyphenyl)propanoate
CID 117244434
methyl 2-[(4-methoxyphenoxy)methyl]-4-methylpentanoate
CID 117242247
2-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-methylpropanamide
CID 119304994
(2S)-2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-3,3-dimethylbutanamide
CID 111544161
methyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate
CID 54386710
methyl 2-(4-fluorophenoxy)acetate
CID 580550
(2R)-3-(4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58736947
methyl 2-(phenoxymethyl)pentanoate
CID 117242093
1-(4-fluorophenoxy)-3-methoxypropan-2-ol
CID 86691234
2-fluoro-3-(4-fluorophenoxy)propanoic acid
CID 105454089
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate?
The IUPAC name of methyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate (CID 117242234) is methyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate.
What is the SMILES notation for methyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate?
The canonical SMILES for methyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate is COC(=O)C(COc1ccc(F)cc1)CC(C)(C)C.
What is the InChIKey of methyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate?
The InChIKey is VSDHBOJKPBVUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO3/c1-15(2,3)9-11(14(17)18-4)10-19-13-7-5-12(16)6-8-13/h5-8,11H,9-10H2,1-4H3.
What are the key properties of methyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate?
methyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate has a molecular weight of 268.33 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 117242234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).