butyl 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)cyclohexane-1-carboxylate

C18H22F12O2 — CID 19776033

IUPACbutyl 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CCCCC1
InChIInChI=1S/C18H22F12O2/c1-2-3-9-32-12(31)13(7-5-4-6-8-13)10-14(21,22)16(25,26)18(29,30)17(27,28)15(23,24)11(19)20/h11H,2-10H2,1H3
InChIKeyDAMABFROCMSIBP-UHFFFAOYSA-N
MW498.35 g/mol
LogP7.11
Rot. Bonds11

About butyl 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)cyclohexane-1-carboxylate

butyl 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)cyclohexane-1-carboxylate (PubChem CID 19776033) has the molecular formula C18H22F12O2 and a molecular weight of 498.35 g/mol. Its IUPAC name is butyl 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)cyclohexane-1-carboxylate
PubChem CID19776033
Molecular FormulaC18H22F12O2
Molecular Weight498.35 g/mol
Exact Mass498.14
IUPAC Namebutyl 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CCCCC1
InChIInChI=1S/C18H22F12O2/c1-2-3-9-32-12(31)13(7-5-4-6-8-13)10-14(21,22)16(25,26)18(29,30)17(27,28)15(23,24)11(19)20/h11H,2-10H2,1H3
InChIKeyDAMABFROCMSIBP-UHFFFAOYSA-N
XLogP7.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.35
LogP ≤ 57.11
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-dodecafluoroheptyl)cyclohexane-1-carboxylate?
The IUPAC name of butyl 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)cyclohexane-1-carboxylate (CID 19776033) is butyl 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)cyclohexane-1-carboxylate.
What is the SMILES notation for butyl 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)cyclohexane-1-carboxylate?
The canonical SMILES for butyl 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)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)CCCCC1.
What is the InChIKey of butyl 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)cyclohexane-1-carboxylate?
The InChIKey is DAMABFROCMSIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F12O2/c1-2-3-9-32-12(31)13(7-5-4-6-8-13)10-14(21,22)16(25,26)18(29,30)17(27,28)15(23,24)11(19)20/h11H,2-10H2,1H3.
What are the key properties of butyl 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)cyclohexane-1-carboxylate?
butyl 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)cyclohexane-1-carboxylate has a molecular weight of 498.35 g/mol, XLogP of 7.11, 11 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-dodecafluoroheptyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19776033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).