tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate

C17H23FO3 — CID 58498148

IUPACtert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate
SMILESCc1cc(F)cc(CCC(=O)CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H23FO3/c1-12-9-13(11-14(18)10-12)5-6-15(19)7-8-16(20)21-17(2,3)4/h9-11H,5-8H2,1-4H3
InChIKeyHDUQJMRCCOUSKC-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.76
Rot. Bonds6

About tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate

tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate (PubChem CID 58498148) has the molecular formula C17H23FO3 and a molecular weight of 294.37 g/mol. Its IUPAC name is tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate.

Molecular Properties

Compound Nametert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate
PubChem CID58498148
Molecular FormulaC17H23FO3
Molecular Weight294.37 g/mol
Exact Mass294.16
IUPAC Nametert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate
SMILESCc1cc(F)cc(CCC(=O)CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H23FO3/c1-12-9-13(11-14(18)10-12)5-6-15(19)7-8-16(20)21-17(2,3)4/h9-11H,5-8H2,1-4H3
InChIKeyHDUQJMRCCOUSKC-UHFFFAOYSA-N
XLogP3.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate?
The IUPAC name of tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate (CID 58498148) is tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate.
What is the SMILES notation for tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate?
The canonical SMILES for tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate is Cc1cc(F)cc(CCC(=O)CCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate?
The InChIKey is HDUQJMRCCOUSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO3/c1-12-9-13(11-14(18)10-12)5-6-15(19)7-8-16(20)21-17(2,3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate?
tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate has a molecular weight of 294.37 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate is sourced from PubChem (CID 58498148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).