4-(4-propylcyclohexyl)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexan-1-ol

C21H27F13O — CID 18650478

IUPAC4-(4-propylcyclohexyl)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexan-1-ol
SMILESCCCC1CCC(C2CCC(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C21H27F13O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(35,11-9-14)16(22,23)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34/h12-14,35H,2-11H2,1H3
InChIKeySQWHXLCVZUVAKF-UHFFFAOYSA-N
MW542.42 g/mol
LogP8.25
Rot. Bonds8

About 4-(4-propylcyclohexyl)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexan-1-ol

4-(4-propylcyclohexyl)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexan-1-ol (PubChem CID 18650478) has the molecular formula C21H27F13O and a molecular weight of 542.42 g/mol. Its IUPAC name is 4-(4-propylcyclohexyl)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexan-1-ol.

Molecular Properties

Compound Name4-(4-propylcyclohexyl)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexan-1-ol
PubChem CID18650478
Molecular FormulaC21H27F13O
Molecular Weight542.42 g/mol
Exact Mass542.19
IUPAC Name4-(4-propylcyclohexyl)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexan-1-ol
SMILESCCCC1CCC(C2CCC(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C21H27F13O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(35,11-9-14)16(22,23)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34/h12-14,35H,2-11H2,1H3
InChIKeySQWHXLCVZUVAKF-UHFFFAOYSA-N
XLogP8.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.42
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4-propylcyclohexyl)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexan-1-ol?
The IUPAC name of 4-(4-propylcyclohexyl)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexan-1-ol (CID 18650478) is 4-(4-propylcyclohexyl)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexan-1-ol.
What is the SMILES notation for 4-(4-propylcyclohexyl)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexan-1-ol?
The canonical SMILES for 4-(4-propylcyclohexyl)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexan-1-ol is CCCC1CCC(C2CCC(O)(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-(4-propylcyclohexyl)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexan-1-ol?
The InChIKey is SQWHXLCVZUVAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F13O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(35,11-9-14)16(22,23)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34/h12-14,35H,2-11H2,1H3.
What are the key properties of 4-(4-propylcyclohexyl)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexan-1-ol?
4-(4-propylcyclohexyl)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexan-1-ol has a molecular weight of 542.42 g/mol, XLogP of 8.25, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propylcyclohexyl)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexan-1-ol is sourced from PubChem (CID 18650478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).