butyl 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

C22H22F20O2 — CID 19776001

IUPACbutyl 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
SMILESCCCCOC(=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/C22H22F20O2/c1-2-3-9-44-12(43)13(7-5-4-6-8-13)10-14(25,26)16(29,30)18(33,34)20(37,38)22(41,42)21(39,40)19(35,36)17(31,32)15(27,28)11(23)24/h11H,2-10H2,1H3
InChIKeyRRQFWNDBQLJFJO-UHFFFAOYSA-N
MW698.38 g/mol
LogP9.65
Rot. Bonds15

About butyl 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

butyl 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 19776001) has the molecular formula C22H22F20O2 and a molecular weight of 698.38 g/mol. Its IUPAC name is butyl 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 Namebutyl 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 CID19776001
Molecular FormulaC22H22F20O2
Molecular Weight698.38 g/mol
Exact Mass698.13
IUPAC Namebutyl 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
SMILESCCCCOC(=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/C22H22F20O2/c1-2-3-9-44-12(43)13(7-5-4-6-8-13)10-14(25,26)16(29,30)18(33,34)20(37,38)22(41,42)21(39,40)19(35,36)17(31,32)15(27,28)11(23)24/h11H,2-10H2,1H3
InChIKeyRRQFWNDBQLJFJO-UHFFFAOYSA-N
XLogP9.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.38
LogP ≤ 59.65
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 butyl 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 butyl 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 19776001) is butyl 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 butyl 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 butyl 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 CCCCOC(=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 butyl 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 RRQFWNDBQLJFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F20O2/c1-2-3-9-44-12(43)13(7-5-4-6-8-13)10-14(25,26)16(29,30)18(33,34)20(37,38)22(41,42)21(39,40)19(35,36)17(31,32)15(27,28)11(23)24/h11H,2-10H2,1H3.
What are the key properties of butyl 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?
butyl 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 698.38 g/mol, XLogP of 9.65, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 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 19776001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).