tetradecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate

C18H29F7O2 — CID 543573

IUPACtetradecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCC(CCC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H29F7O2/c1-3-5-6-7-8-9-10-11-13-14(12-4-2)27-15(26)16(19,20)17(21,22)18(23,24)25/h14H,3-13H2,1-2H3
InChIKeyBLCBWANIOWRZSB-UHFFFAOYSA-N
MW410.41 g/mol
LogP7.06
Rot. Bonds14

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

tetradecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 543573) has the molecular formula C18H29F7O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is tetradecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Nametetradecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID543573
Molecular FormulaC18H29F7O2
Molecular Weight410.41 g/mol
Exact Mass410.21
IUPAC Nametetradecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCC(CCC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H29F7O2/c1-3-5-6-7-8-9-10-11-13-14(12-4-2)27-15(26)16(19,20)17(21,22)18(23,24)25/h14H,3-13H2,1-2H3
InChIKeyBLCBWANIOWRZSB-UHFFFAOYSA-N
XLogP7.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.41
LogP ≤ 57.06
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 tetradecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of tetradecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 543573) is tetradecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for tetradecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for tetradecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCCCCCC(CCC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tetradecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is BLCBWANIOWRZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F7O2/c1-3-5-6-7-8-9-10-11-13-14(12-4-2)27-15(26)16(19,20)17(21,22)18(23,24)25/h14H,3-13H2,1-2H3.
What are the key properties of tetradecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
tetradecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 410.41 g/mol, XLogP of 7.06, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 543573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).