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

C20H22F16O2 — CID 19776018

IUPACbutyl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)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)CCCCC1
InChIInChI=1S/C20H22F16O2/c1-2-3-9-38-12(37)13(7-5-4-6-8-13)10-14(23,24)16(27,28)18(31,32)20(35,36)19(33,34)17(29,30)15(25,26)11(21)22/h11H,2-10H2,1H3
InChIKeyVHAXDQVCFZSDNH-UHFFFAOYSA-N
MW598.36 g/mol
LogP8.38
Rot. Bonds13

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

butyl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)cyclohexane-1-carboxylate (PubChem CID 19776018) has the molecular formula C20H22F16O2 and a molecular weight of 598.36 g/mol. Its IUPAC name is butyl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)cyclohexane-1-carboxylate
PubChem CID19776018
Molecular FormulaC20H22F16O2
Molecular Weight598.36 g/mol
Exact Mass598.14
IUPAC Namebutyl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)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)CCCCC1
InChIInChI=1S/C20H22F16O2/c1-2-3-9-38-12(37)13(7-5-4-6-8-13)10-14(23,24)16(27,28)18(31,32)20(35,36)19(33,34)17(29,30)15(25,26)11(21)22/h11H,2-10H2,1H3
InChIKeyVHAXDQVCFZSDNH-UHFFFAOYSA-N
XLogP8.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.36
LogP ≤ 58.38
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-hexadecafluorononyl)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-hexadecafluorononyl)cyclohexane-1-carboxylate (CID 19776018) is butyl 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 butyl 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 butyl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)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)CCCCC1.
What is the InChIKey of butyl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)cyclohexane-1-carboxylate?
The InChIKey is VHAXDQVCFZSDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F16O2/c1-2-3-9-38-12(37)13(7-5-4-6-8-13)10-14(23,24)16(27,28)18(31,32)20(35,36)19(33,34)17(29,30)15(25,26)11(21)22/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-hexadecafluorononyl)cyclohexane-1-carboxylate?
butyl 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 598.36 g/mol, XLogP of 8.38, 13 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-hexadecafluorononyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19776018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).