2,2,3,3,4,4,4-heptafluorobutyl 4,8,12-trimethyltridecanoate

C20H33F7O2 — CID 91693102

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 4,8,12-trimethyltridecanoate
SMILESCC(C)CCCC(C)CCCC(C)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H33F7O2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17(28)29-13-18(21,22)19(23,24)20(25,26)27/h14-16H,5-13H2,1-4H3
InChIKeyUSHNOQBLCTUMSX-UHFFFAOYSA-N
MW438.47 g/mol
LogP7.41
Rot. Bonds14

About 2,2,3,3,4,4,4-heptafluorobutyl 4,8,12-trimethyltridecanoate

2,2,3,3,4,4,4-heptafluorobutyl 4,8,12-trimethyltridecanoate (PubChem CID 91693102) has the molecular formula C20H33F7O2 and a molecular weight of 438.47 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 4,8,12-trimethyltridecanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 4,8,12-trimethyltridecanoate
PubChem CID91693102
Molecular FormulaC20H33F7O2
Molecular Weight438.47 g/mol
Exact Mass438.24
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 4,8,12-trimethyltridecanoate
SMILESCC(C)CCCC(C)CCCC(C)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H33F7O2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17(28)29-13-18(21,22)19(23,24)20(25,26)27/h14-16H,5-13H2,1-4H3
InChIKeyUSHNOQBLCTUMSX-UHFFFAOYSA-N
XLogP7.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 4,8,12-trimethyltridecanoate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 4,8,12-trimethyltridecanoate (CID 91693102) is 2,2,3,3,4,4,4-heptafluorobutyl 4,8,12-trimethyltridecanoate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 4,8,12-trimethyltridecanoate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 4,8,12-trimethyltridecanoate is CC(C)CCCC(C)CCCC(C)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 4,8,12-trimethyltridecanoate?
The InChIKey is USHNOQBLCTUMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F7O2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17(28)29-13-18(21,22)19(23,24)20(25,26)27/h14-16H,5-13H2,1-4H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 4,8,12-trimethyltridecanoate?
2,2,3,3,4,4,4-heptafluorobutyl 4,8,12-trimethyltridecanoate has a molecular weight of 438.47 g/mol, XLogP of 7.41, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 4,8,12-trimethyltridecanoate is sourced from PubChem (CID 91693102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).