(4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate

C22H27F13O2 — CID 18650025

IUPAC(4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(OC(=O)C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C22H27F13O2/c1-2-3-12-4-10-15(11-5-12)37-16(36)13-6-8-14(9-7-13)17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h12-15H,2-11H2,1H3
InChIKeyONEFYPXQOOUEJZ-UHFFFAOYSA-N
MW570.43 g/mol
LogP8.43
Rot. Bonds9

About (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate

(4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate (PubChem CID 18650025) has the molecular formula C22H27F13O2 and a molecular weight of 570.43 g/mol. Its IUPAC name is (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate
PubChem CID18650025
Molecular FormulaC22H27F13O2
Molecular Weight570.43 g/mol
Exact Mass570.18
IUPAC Name(4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(OC(=O)C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C22H27F13O2/c1-2-3-12-4-10-15(11-5-12)37-16(36)13-6-8-14(9-7-13)17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h12-15H,2-11H2,1H3
InChIKeyONEFYPXQOOUEJZ-UHFFFAOYSA-N
XLogP8.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.43
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

4-Propylcyclohexyl (trans(trans(trans)))-4'-propyl(1,1'-bicyclohexyl)-4-carboxylate
CID 550127
Cyclohexanecarboxylic acid, 4-pentyl-, 4-propylcyclohexyl ester
CID 557716
4-Propylcyclohexyl (trans(trans(trans)))-4'-butyl(1,1'-bicyclohexyl)-4-carboxylate
CID 557581
trans-4-Trifluoromethylcyclohexyl trans-4-pentylcyclohexanecarboxylate
CID 14875956
4-Propylcyclohexyl (trans(trans(trans)))-4'-pentyl(1,1'-bicyclohexyl)-4-carboxylate
CID 20135153
4'-Propyl-bicyclohexyl-4-carboxylic acid 2,2,2-trifluoro-ethyl ester
CID 20614977
2cHCaA4OcH
CID 21351035
2cHCaAFcH
CID 21351042
3cHCaAMeOcH
CID 21351044
3bcHCaA5cH
CID 71130126
5cHCaAFcH
CID 145818934
3bcHCaA4cH
CID 169544714

Frequently Asked Questions

What is the IUPAC name of (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate (CID 18650025) is (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate is CCCC1CCC(OC(=O)C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.
What is the InChIKey of (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate?
The InChIKey is ONEFYPXQOOUEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F13O2/c1-2-3-12-4-10-15(11-5-12)37-16(36)13-6-8-14(9-7-13)17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h12-15H,2-11H2,1H3.
What are the key properties of (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate?
(4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate has a molecular weight of 570.43 g/mol, XLogP of 8.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18650025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).