2,2,3,3,4,4,4-heptafluorobutyl 3,7,11-trimethyldodecanoate

C19H31F7O2 — CID 91692928

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 3,7,11-trimethyldodecanoate
SMILESCC(C)CCCC(C)CCCC(C)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H31F7O2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-16(27)28-12-17(20,21)18(22,23)19(24,25)26/h13-15H,5-12H2,1-4H3
InChIKeyXANNCQCTWUZLJZ-UHFFFAOYSA-N
MW424.44 g/mol
LogP7.02
Rot. Bonds13

About 2,2,3,3,4,4,4-heptafluorobutyl 3,7,11-trimethyldodecanoate

2,2,3,3,4,4,4-heptafluorobutyl 3,7,11-trimethyldodecanoate (PubChem CID 91692928) has the molecular formula C19H31F7O2 and a molecular weight of 424.44 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 3,7,11-trimethyldodecanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 3,7,11-trimethyldodecanoate
PubChem CID91692928
Molecular FormulaC19H31F7O2
Molecular Weight424.44 g/mol
Exact Mass424.22
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 3,7,11-trimethyldodecanoate
SMILESCC(C)CCCC(C)CCCC(C)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H31F7O2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-16(27)28-12-17(20,21)18(22,23)19(24,25)26/h13-15H,5-12H2,1-4H3
InChIKeyXANNCQCTWUZLJZ-UHFFFAOYSA-N
XLogP7.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 57.02
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 3,7,11-trimethyldodecanoate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 3,7,11-trimethyldodecanoate (CID 91692928) is 2,2,3,3,4,4,4-heptafluorobutyl 3,7,11-trimethyldodecanoate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 3,7,11-trimethyldodecanoate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 3,7,11-trimethyldodecanoate is CC(C)CCCC(C)CCCC(C)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 3,7,11-trimethyldodecanoate?
The InChIKey is XANNCQCTWUZLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F7O2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-16(27)28-12-17(20,21)18(22,23)19(24,25)26/h13-15H,5-12H2,1-4H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 3,7,11-trimethyldodecanoate?
2,2,3,3,4,4,4-heptafluorobutyl 3,7,11-trimethyldodecanoate has a molecular weight of 424.44 g/mol, XLogP of 7.02, 13 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 3,7,11-trimethyldodecanoate is sourced from PubChem (CID 91692928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).