(4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate

C20H27F9O2 — CID 18650023

IUPAC(4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(OC(=O)C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C20H27F9O2/c1-2-3-12-4-10-15(11-5-12)31-16(30)13-6-8-14(9-7-13)17(21,22)18(23,24)19(25,26)20(27,28)29/h12-15H,2-11H2,1H3
InChIKeyVYUBBQBDLRWGAP-UHFFFAOYSA-N
MW470.42 g/mol
LogP7.16
Rot. Bonds7

About (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate

(4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate (PubChem CID 18650023) has the molecular formula C20H27F9O2 and a molecular weight of 470.42 g/mol. Its IUPAC name is (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate
PubChem CID18650023
Molecular FormulaC20H27F9O2
Molecular Weight470.42 g/mol
Exact Mass470.19
IUPAC Name(4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(OC(=O)C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C20H27F9O2/c1-2-3-12-4-10-15(11-5-12)31-16(30)13-6-8-14(9-7-13)17(21,22)18(23,24)19(25,26)20(27,28)29/h12-15H,2-11H2,1H3
InChIKeyVYUBBQBDLRWGAP-UHFFFAOYSA-N
XLogP7.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.42
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate (CID 18650023) is (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate is CCCC1CCC(OC(=O)C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.
What is the InChIKey of (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate?
The InChIKey is VYUBBQBDLRWGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F9O2/c1-2-3-12-4-10-15(11-5-12)31-16(30)13-6-8-14(9-7-13)17(21,22)18(23,24)19(25,26)20(27,28)29/h12-15H,2-11H2,1H3.
What are the key properties of (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate?
(4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate has a molecular weight of 470.42 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18650023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).