butyl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate

C17H25F9O2S — CID 87340157

IUPACbutyl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H25F9O2S/c1-4-5-8-28-13(27)12(10-11(2)3)29-9-6-7-14(18,19)15(20,21)16(22,23)17(24,25)26/h11-12H,4-10H2,1-3H3
InChIKeyVQYGMHXHLRLOJI-UHFFFAOYSA-N
MW464.43 g/mol
LogP6.73
Rot. Bonds13

About butyl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate

butyl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate (PubChem CID 87340157) has the molecular formula C17H25F9O2S and a molecular weight of 464.43 g/mol. Its IUPAC name is butyl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate.

Molecular Properties

Compound Namebutyl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate
PubChem CID87340157
Molecular FormulaC17H25F9O2S
Molecular Weight464.43 g/mol
Exact Mass464.14
IUPAC Namebutyl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H25F9O2S/c1-4-5-8-28-13(27)12(10-11(2)3)29-9-6-7-14(18,19)15(20,21)16(22,23)17(24,25)26/h11-12H,4-10H2,1-3H3
InChIKeyVQYGMHXHLRLOJI-UHFFFAOYSA-N
XLogP6.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate?
The IUPAC name of butyl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate (CID 87340157) is butyl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate.
What is the SMILES notation for butyl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate?
The canonical SMILES for butyl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate is CCCCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate?
The InChIKey is VQYGMHXHLRLOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F9O2S/c1-4-5-8-28-13(27)12(10-11(2)3)29-9-6-7-14(18,19)15(20,21)16(22,23)17(24,25)26/h11-12H,4-10H2,1-3H3.
What are the key properties of butyl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate?
butyl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate has a molecular weight of 464.43 g/mol, XLogP of 6.73, 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-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate is sourced from PubChem (CID 87340157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).