1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxycyclohexane

C28H46F2O — CID 147755825

IUPAC1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxycyclohexane
SMILESC#CC(CCCCC)OC1CCC(C2CCC(C3CCC(CC)CC3)CC2)C(F)C1F
InChIInChI=1S/C28H46F2O/c1-4-7-8-9-24(6-3)31-26-19-18-25(27(29)28(26)30)23-16-14-22(15-17-23)21-12-10-20(5-2)11-13-21/h3,20-28H,4-5,7-19H2,1-2H3
InChIKeyPAPVQIQOJQIOEH-UHFFFAOYSA-N
MW436.67 g/mol
LogP8.06
Rot. Bonds9

About 1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxycyclohexane

1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxycyclohexane (PubChem CID 147755825) has the molecular formula C28H46F2O and a molecular weight of 436.67 g/mol. Its IUPAC name is 1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxycyclohexane.

Molecular Properties

Compound Name1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxycyclohexane
PubChem CID147755825
Molecular FormulaC28H46F2O
Molecular Weight436.67 g/mol
Exact Mass436.35
IUPAC Name1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxycyclohexane
SMILESC#CC(CCCCC)OC1CCC(C2CCC(C3CCC(CC)CC3)CC2)C(F)C1F
InChIInChI=1S/C28H46F2O/c1-4-7-8-9-24(6-3)31-26-19-18-25(27(29)28(26)30)23-16-14-22(15-17-23)21-12-10-20(5-2)11-13-21/h3,20-28H,4-5,7-19H2,1-2H3
InChIKeyPAPVQIQOJQIOEH-UHFFFAOYSA-N
XLogP8.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxycyclohexane?
The IUPAC name of 1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxycyclohexane (CID 147755825) is 1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxycyclohexane.
What is the SMILES notation for 1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxycyclohexane?
The canonical SMILES for 1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxycyclohexane is C#CC(CCCCC)OC1CCC(C2CCC(C3CCC(CC)CC3)CC2)C(F)C1F.
What is the InChIKey of 1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxycyclohexane?
The InChIKey is PAPVQIQOJQIOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46F2O/c1-4-7-8-9-24(6-3)31-26-19-18-25(27(29)28(26)30)23-16-14-22(15-17-23)21-12-10-20(5-2)11-13-21/h3,20-28H,4-5,7-19H2,1-2H3.
What are the key properties of 1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxycyclohexane?
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxycyclohexane has a molecular weight of 436.67 g/mol, XLogP of 8.06, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxycyclohexane is sourced from PubChem (CID 147755825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).