butyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate

C15H26F4O2S — CID 87341906

IUPACbutyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)F
InChIInChI=1S/C15H26F4O2S/c1-4-5-8-21-13(20)12(10-11(2)3)22-9-6-7-15(18,19)14(16)17/h11-12,14H,4-10H2,1-3H3
InChIKeyCNFYMRZMQRVEET-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.16
Rot. Bonds12

About butyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate

butyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate (PubChem CID 87341906) has the molecular formula C15H26F4O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is butyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Namebutyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
PubChem CID87341906
Molecular FormulaC15H26F4O2S
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Namebutyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)F
InChIInChI=1S/C15H26F4O2S/c1-4-5-8-21-13(20)12(10-11(2)3)22-9-6-7-15(18,19)14(16)17/h11-12,14H,4-10H2,1-3H3
InChIKeyCNFYMRZMQRVEET-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.16
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-tetrafluoropentylsulfanyl)pentanoate?
The IUPAC name of butyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate (CID 87341906) is butyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate.
What is the SMILES notation for butyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate?
The canonical SMILES for butyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate is CCCCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)F.
What is the InChIKey of butyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate?
The InChIKey is CNFYMRZMQRVEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F4O2S/c1-4-5-8-21-13(20)12(10-11(2)3)22-9-6-7-15(18,19)14(16)17/h11-12,14H,4-10H2,1-3H3.
What are the key properties of butyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate?
butyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate has a molecular weight of 346.43 g/mol, XLogP of 5.16, 12 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-tetrafluoropentylsulfanyl)pentanoate is sourced from PubChem (CID 87341906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).