methyl 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)cyclohexane-1-carboxylate

C13H13F11O2 — CID 71320865

IUPACmethyl 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C13H13F11O2/c1-26-8(25)6-2-4-7(5-3-6)9(14,15)10(16,17)11(18,19)12(20,21)13(22,23)24/h6-7H,2-5H2,1H3
InChIKeyHAROAHMBILCWPT-UHFFFAOYSA-N
MW410.22 g/mol
LogP5.07
Rot. Bonds5

About methyl 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)cyclohexane-1-carboxylate

methyl 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)cyclohexane-1-carboxylate (PubChem CID 71320865) has the molecular formula C13H13F11O2 and a molecular weight of 410.22 g/mol. Its IUPAC name is methyl 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)cyclohexane-1-carboxylate
PubChem CID71320865
Molecular FormulaC13H13F11O2
Molecular Weight410.22 g/mol
Exact Mass410.07
IUPAC Namemethyl 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C13H13F11O2/c1-26-8(25)6-2-4-7(5-3-6)9(14,15)10(16,17)11(18,19)12(20,21)13(22,23)24/h6-7H,2-5H2,1H3
InChIKeyHAROAHMBILCWPT-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.22
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)cyclohexane-1-carboxylate (CID 71320865) is methyl 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)cyclohexane-1-carboxylate is COC(=O)C1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of methyl 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)cyclohexane-1-carboxylate?
The InChIKey is HAROAHMBILCWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F11O2/c1-26-8(25)6-2-4-7(5-3-6)9(14,15)10(16,17)11(18,19)12(20,21)13(22,23)24/h6-7H,2-5H2,1H3.
What are the key properties of methyl 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)cyclohexane-1-carboxylate?
methyl 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)cyclohexane-1-carboxylate has a molecular weight of 410.22 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 71320865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).