ethyl 5-(4-fluorophenyl)-6-oxoheptanoate

C15H19FO3 — CID 178185730

IUPACethyl 5-(4-fluorophenyl)-6-oxoheptanoate
SMILESCCOC(=O)CCCC(C(C)=O)c1ccc(F)cc1
InChIInChI=1S/C15H19FO3/c1-3-19-15(18)6-4-5-14(11(2)17)12-7-9-13(16)10-8-12/h7-10,14H,3-6H2,1-2H3
InChIKeyMMUWBEHFHTZMKI-UHFFFAOYSA-N
MW266.31 g/mol
LogP3.23
Rot. Bonds7

About ethyl 5-(4-fluorophenyl)-6-oxoheptanoate

ethyl 5-(4-fluorophenyl)-6-oxoheptanoate (PubChem CID 178185730) has the molecular formula C15H19FO3 and a molecular weight of 266.31 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-6-oxoheptanoate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-6-oxoheptanoate
PubChem CID178185730
Molecular FormulaC15H19FO3
Molecular Weight266.31 g/mol
Exact Mass266.13
IUPAC Nameethyl 5-(4-fluorophenyl)-6-oxoheptanoate
SMILESCCOC(=O)CCCC(C(C)=O)c1ccc(F)cc1
InChIInChI=1S/C15H19FO3/c1-3-19-15(18)6-4-5-14(11(2)17)12-7-9-13(16)10-8-12/h7-10,14H,3-6H2,1-2H3
InChIKeyMMUWBEHFHTZMKI-UHFFFAOYSA-N
XLogP3.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Phenethyl hexanoate
CID 61384
Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Methyl 3-phenylpropionate
CID 7643
3-Phenylpropyl isobutyrate
CID 7662
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
Ethyl 4-phenylbutanoate
CID 61452

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-6-oxoheptanoate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-6-oxoheptanoate (CID 178185730) is ethyl 5-(4-fluorophenyl)-6-oxoheptanoate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-6-oxoheptanoate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-6-oxoheptanoate is CCOC(=O)CCCC(C(C)=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-6-oxoheptanoate?
The InChIKey is MMUWBEHFHTZMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO3/c1-3-19-15(18)6-4-5-14(11(2)17)12-7-9-13(16)10-8-12/h7-10,14H,3-6H2,1-2H3.
What are the key properties of ethyl 5-(4-fluorophenyl)-6-oxoheptanoate?
ethyl 5-(4-fluorophenyl)-6-oxoheptanoate has a molecular weight of 266.31 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-6-oxoheptanoate is sourced from PubChem (CID 178185730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).