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

C21H24F16O2 — CID 19776021

IUPACpentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)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)CCCCC1
InChIInChI=1S/C21H24F16O2/c1-3-7-11(2)39-13(38)14(8-5-4-6-9-14)10-15(24,25)17(28,29)19(32,33)21(36,37)20(34,35)18(30,31)16(26,27)12(22)23/h11-12H,3-10H2,1-2H3
InChIKeyPYFAECWPWOBEIU-UHFFFAOYSA-N
MW612.39 g/mol
LogP8.77
Rot. Bonds13

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

pentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)cyclohexane-1-carboxylate (PubChem CID 19776021) has the molecular formula C21H24F16O2 and a molecular weight of 612.39 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-hexadecafluorononyl)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-hexadecafluorononyl)cyclohexane-1-carboxylate
PubChem CID19776021
Molecular FormulaC21H24F16O2
Molecular Weight612.39 g/mol
Exact Mass612.15
IUPAC Namepentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)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)CCCCC1
InChIInChI=1S/C21H24F16O2/c1-3-7-11(2)39-13(38)14(8-5-4-6-9-14)10-15(24,25)17(28,29)19(32,33)21(36,37)20(34,35)18(30,31)16(26,27)12(22)23/h11-12H,3-10H2,1-2H3
InChIKeyPYFAECWPWOBEIU-UHFFFAOYSA-N
XLogP8.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.39
LogP ≤ 58.77
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-hexadecafluorononyl)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-hexadecafluorononyl)cyclohexane-1-carboxylate (CID 19776021) is pentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)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-hexadecafluorononyl)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-hexadecafluorononyl)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)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-hexadecafluorononyl)cyclohexane-1-carboxylate?
The InChIKey is PYFAECWPWOBEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F16O2/c1-3-7-11(2)39-13(38)14(8-5-4-6-9-14)10-15(24,25)17(28,29)19(32,33)21(36,37)20(34,35)18(30,31)16(26,27)12(22)23/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-hexadecafluorononyl)cyclohexane-1-carboxylate?
pentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)cyclohexane-1-carboxylate has a molecular weight of 612.39 g/mol, XLogP of 8.77, 13 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-hexadecafluorononyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19776021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).