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

C17H31F3O2S — CID 87340400

IUPACbutyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCCCCCC(F)(F)F
InChIInChI=1S/C17H31F3O2S/c1-4-5-11-22-16(21)15(13-14(2)3)23-12-9-7-6-8-10-17(18,19)20/h14-15H,4-13H2,1-3H3
InChIKeyQMPNEILSHYEBNQ-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.99
Rot. Bonds13

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

butyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate (PubChem CID 87340400) has the molecular formula C17H31F3O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is butyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate.

Molecular Properties

Compound Namebutyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
PubChem CID87340400
Molecular FormulaC17H31F3O2S
Molecular Weight356.49 g/mol
Exact Mass356.20
IUPAC Namebutyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCCCCCC(F)(F)F
InChIInChI=1S/C17H31F3O2S/c1-4-5-11-22-16(21)15(13-14(2)3)23-12-9-7-6-8-10-17(18,19)20/h14-15H,4-13H2,1-3H3
InChIKeyQMPNEILSHYEBNQ-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.99
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 butyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate?
The IUPAC name of butyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate (CID 87340400) is butyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate.
What is the SMILES notation for butyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate?
The canonical SMILES for butyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate is CCCCOC(=O)C(CC(C)C)SCCCCCCC(F)(F)F.
What is the InChIKey of butyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate?
The InChIKey is QMPNEILSHYEBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3O2S/c1-4-5-11-22-16(21)15(13-14(2)3)23-12-9-7-6-8-10-17(18,19)20/h14-15H,4-13H2,1-3H3.
What are the key properties of butyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate?
butyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate has a molecular weight of 356.49 g/mol, XLogP of 5.99, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate is sourced from PubChem (CID 87340400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).