decyl 2,2,3,3,4,4,4-heptafluorobutanoate

C14H21F7O2 — CID 537021

IUPACdecyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H21F7O2/c1-2-3-4-5-6-7-8-9-10-23-11(22)12(15,16)13(17,18)14(19,20)21/h2-10H2,1H3
InChIKeyFBFAFFNIDITULK-UHFFFAOYSA-N
MW354.31 g/mol
LogP5.50
Rot. Bonds11

About decyl 2,2,3,3,4,4,4-heptafluorobutanoate

decyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 537021) has the molecular formula C14H21F7O2 and a molecular weight of 354.31 g/mol. Its IUPAC name is decyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Namedecyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID537021
Molecular FormulaC14H21F7O2
Molecular Weight354.31 g/mol
Exact Mass354.14
IUPAC Namedecyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H21F7O2/c1-2-3-4-5-6-7-8-9-10-23-11(22)12(15,16)13(17,18)14(19,20)21/h2-10H2,1H3
InChIKeyFBFAFFNIDITULK-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.31
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 decyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of decyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 537021) is decyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for decyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for decyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of decyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is FBFAFFNIDITULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F7O2/c1-2-3-4-5-6-7-8-9-10-23-11(22)12(15,16)13(17,18)14(19,20)21/h2-10H2,1H3.
What are the key properties of decyl 2,2,3,3,4,4,4-heptafluorobutanoate?
decyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 354.31 g/mol, XLogP of 5.50, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 537021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).