methyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate

C16H23FO3 — CID 59134665

IUPACmethyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate
SMILESCOC(=O)CCCCCOc1cc(C(C)C)ccc1F
InChIInChI=1S/C16H23FO3/c1-12(2)13-8-9-14(17)15(11-13)20-10-6-4-5-7-16(18)19-3/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyJXLJJIUQNOSERZ-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.06
Rot. Bonds8

About methyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate

methyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate (PubChem CID 59134665) has the molecular formula C16H23FO3 and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate.

Molecular Properties

Compound Namemethyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate
PubChem CID59134665
Molecular FormulaC16H23FO3
Molecular Weight282.36 g/mol
Exact Mass282.16
IUPAC Namemethyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate
SMILESCOC(=O)CCCCCOc1cc(C(C)C)ccc1F
InChIInChI=1S/C16H23FO3/c1-12(2)13-8-9-14(17)15(11-13)20-10-6-4-5-7-16(18)19-3/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyJXLJJIUQNOSERZ-UHFFFAOYSA-N
XLogP4.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.06
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

5-(2-fluoro-5-propan-2-ylphenoxy)pentanoic acid
CID 59134726
4-(2-fluoro-5-propan-2-ylphenoxy)butanoic acid
CID 59134643
ethyl 2-(2-fluoro-5-propan-2-ylphenoxy)acetate
CID 137495372
ethyl 6-(2-fluoro-5-methylphenoxy)hexanoate
CID 64855551
methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate
CID 102442509
methyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 164592691
2,2-difluoro-2-(2-fluoro-5-propan-2-ylphenoxy)acetic acid;ethyl 2,2-difluoro-2-(2-fluoro-5-propan-2-ylphenoxy)acetate;ethyl 7-(2-fluoro-5-propan-2-ylphenoxy)heptanoate;ethyl 2-(2-fluoro-5-propan-2-ylphenoxy)-2-methylpropanoate;2-(2-fluoro-5-propan-2-ylphenoxy)acetic acid;2-(2-fluoro-5-propan-2-ylphenoxy)-2-methylpropanoic acid;2-(2-fluoro-5-propan-2-ylphenoxy)propanoic acid;(2-fluoro-5-propan-2-ylphenyl) propanoate;methyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate;methyl 5-(2-fluoro-5-propan-2-ylphenoxy)pentanoate;methyl 2-(2-fluoro-5-propan-2-ylphenoxy)propanoate
CID 159820895
(2-fluoro-5-propan-2-ylphenyl) carbamate
CID 175535945
methyl 4-(4-bromo-2-fluorophenoxy)butanoate
CID 43378172
methyl 4-formyl-3,5-bis(11-methoxy-11-oxoundecoxy)benzoate
CID 15432843
methyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate
CID 116940203
methyl 4-(2-fluoro-3-methylphenoxy)butanoate
CID 103988294

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate?
The IUPAC name of methyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate (CID 59134665) is methyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate.
What is the SMILES notation for methyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate?
The canonical SMILES for methyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate is COC(=O)CCCCCOc1cc(C(C)C)ccc1F.
What is the InChIKey of methyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate?
The InChIKey is JXLJJIUQNOSERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO3/c1-12(2)13-8-9-14(17)15(11-13)20-10-6-4-5-7-16(18)19-3/h8-9,11-12H,4-7,10H2,1-3H3.
What are the key properties of methyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate?
methyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate has a molecular weight of 282.36 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate is sourced from PubChem (CID 59134665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).