pentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl)cyclohexane-1-carboxylate

C23H24F20O2 — CID 19776026

IUPACpentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl)cyclohexane-1-carboxylate
SMILESCCCC(C)OC(=O)C1(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CCCCC1
InChIInChI=1S/C23H24F20O2/c1-3-7-11(2)45-13(44)14(8-5-4-6-9-14)10-15(26,27)17(30,31)19(34,35)21(38,39)23(42,43)22(40,41)20(36,37)18(32,33)16(28,29)12(24)25/h11-12H,3-10H2,1-2H3
InChIKeyWULJBUWDRARFLM-UHFFFAOYSA-N
MW712.40 g/mol
LogP10.04
Rot. Bonds15

About pentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl)cyclohexane-1-carboxylate

pentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl)cyclohexane-1-carboxylate (PubChem CID 19776026) has the molecular formula C23H24F20O2 and a molecular weight of 712.40 g/mol. Its IUPAC name is pentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl)cyclohexane-1-carboxylate
PubChem CID19776026
Molecular FormulaC23H24F20O2
Molecular Weight712.40 g/mol
Exact Mass712.15
IUPAC Namepentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl)cyclohexane-1-carboxylate
SMILESCCCC(C)OC(=O)C1(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CCCCC1
InChIInChI=1S/C23H24F20O2/c1-3-7-11(2)45-13(44)14(8-5-4-6-9-14)10-15(26,27)17(30,31)19(34,35)21(38,39)23(42,43)22(40,41)20(36,37)18(32,33)16(28,29)12(24)25/h11-12H,3-10H2,1-2H3
InChIKeyWULJBUWDRARFLM-UHFFFAOYSA-N
XLogP10.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.40
LogP ≤ 510.04
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 pentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl)cyclohexane-1-carboxylate?
The IUPAC name of pentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl)cyclohexane-1-carboxylate (CID 19776026) is pentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl)cyclohexane-1-carboxylate.
What is the SMILES notation for pentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl)cyclohexane-1-carboxylate?
The canonical SMILES for pentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl)cyclohexane-1-carboxylate is CCCC(C)OC(=O)C1(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CCCCC1.
What is the InChIKey of pentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl)cyclohexane-1-carboxylate?
The InChIKey is WULJBUWDRARFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F20O2/c1-3-7-11(2)45-13(44)14(8-5-4-6-9-14)10-15(26,27)17(30,31)19(34,35)21(38,39)23(42,43)22(40,41)20(36,37)18(32,33)16(28,29)12(24)25/h11-12H,3-10H2,1-2H3.
What are the key properties of pentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl)cyclohexane-1-carboxylate?
pentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl)cyclohexane-1-carboxylate has a molecular weight of 712.40 g/mol, XLogP of 10.04, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19776026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).