tridecan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate

C17H27F7O2 — CID 536307

IUPACtridecan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H27F7O2/c1-3-4-5-6-7-8-9-10-11-12-13(2)26-14(25)15(18,19)16(20,21)17(22,23)24/h13H,3-12H2,1-2H3
InChIKeyGPJRTHKQABBNLE-UHFFFAOYSA-N
MW396.39 g/mol
LogP6.67
Rot. Bonds13

About tridecan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate

tridecan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 536307) has the molecular formula C17H27F7O2 and a molecular weight of 396.39 g/mol. Its IUPAC name is tridecan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Nametridecan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID536307
Molecular FormulaC17H27F7O2
Molecular Weight396.39 g/mol
Exact Mass396.19
IUPAC Nametridecan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H27F7O2/c1-3-4-5-6-7-8-9-10-11-12-13(2)26-14(25)15(18,19)16(20,21)17(22,23)24/h13H,3-12H2,1-2H3
InChIKeyGPJRTHKQABBNLE-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.39
LogP ≤ 56.67
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 tridecan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of tridecan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 536307) is tridecan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for tridecan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for tridecan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCCCCCCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tridecan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is GPJRTHKQABBNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F7O2/c1-3-4-5-6-7-8-9-10-11-12-13(2)26-14(25)15(18,19)16(20,21)17(22,23)24/h13H,3-12H2,1-2H3.
What are the key properties of tridecan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
tridecan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 396.39 g/mol, XLogP of 6.67, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 536307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).