ethyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate

C15H27F3O2S — CID 87340891

IUPACethyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
SMILESCCOC(=O)C(CC(C)C)SCCCCCCC(F)(F)F
InChIInChI=1S/C15H27F3O2S/c1-4-20-14(19)13(11-12(2)3)21-10-8-6-5-7-9-15(16,17)18/h12-13H,4-11H2,1-3H3
InChIKeyUMWOKDVWNREDGL-UHFFFAOYSA-N
MW328.44 g/mol
LogP5.21
Rot. Bonds11

About ethyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate

ethyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate (PubChem CID 87340891) has the molecular formula C15H27F3O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is ethyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
PubChem CID87340891
Molecular FormulaC15H27F3O2S
Molecular Weight328.44 g/mol
Exact Mass328.17
IUPAC Nameethyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
SMILESCCOC(=O)C(CC(C)C)SCCCCCCC(F)(F)F
InChIInChI=1S/C15H27F3O2S/c1-4-20-14(19)13(11-12(2)3)21-10-8-6-5-7-9-15(16,17)18/h12-13H,4-11H2,1-3H3
InChIKeyUMWOKDVWNREDGL-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 55.21
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate?
The IUPAC name of ethyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate (CID 87340891) is ethyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate?
The canonical SMILES for ethyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate is CCOC(=O)C(CC(C)C)SCCCCCCC(F)(F)F.
What is the InChIKey of ethyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate?
The InChIKey is UMWOKDVWNREDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3O2S/c1-4-20-14(19)13(11-12(2)3)21-10-8-6-5-7-9-15(16,17)18/h12-13H,4-11H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate?
ethyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate has a molecular weight of 328.44 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate is sourced from PubChem (CID 87340891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).