1-cyclohexyl-6-(4-fluorophenyl)hexa-2,4-diyne-1,6-diol

C18H19FO2 — CID 142726639

IUPAC1-cyclohexyl-6-(4-fluorophenyl)hexa-2,4-diyne-1,6-diol
SMILESOC(C#CC#CC(O)C1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C18H19FO2/c19-16-12-10-15(11-13-16)18(21)9-5-4-8-17(20)14-6-2-1-3-7-14/h10-14,17-18,20-21H,1-3,6-7H2
InChIKeyXEMWNDNHVLYKDT-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.81
Rot. Bonds2

About 1-cyclohexyl-6-(4-fluorophenyl)hexa-2,4-diyne-1,6-diol

1-cyclohexyl-6-(4-fluorophenyl)hexa-2,4-diyne-1,6-diol (PubChem CID 142726639) has the molecular formula C18H19FO2 and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-cyclohexyl-6-(4-fluorophenyl)hexa-2,4-diyne-1,6-diol.

Molecular Properties

Compound Name1-cyclohexyl-6-(4-fluorophenyl)hexa-2,4-diyne-1,6-diol
PubChem CID142726639
Molecular FormulaC18H19FO2
Molecular Weight286.35 g/mol
Exact Mass286.14
IUPAC Name1-cyclohexyl-6-(4-fluorophenyl)hexa-2,4-diyne-1,6-diol
SMILESOC(C#CC#CC(O)C1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C18H19FO2/c19-16-12-10-15(11-13-16)18(21)9-5-4-8-17(20)14-6-2-1-3-7-14/h10-14,17-18,20-21H,1-3,6-7H2
InChIKeyXEMWNDNHVLYKDT-UHFFFAOYSA-N
XLogP2.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-6-(4-fluorophenyl)hexa-2,4-diyne-1,6-diol?
The IUPAC name of 1-cyclohexyl-6-(4-fluorophenyl)hexa-2,4-diyne-1,6-diol (CID 142726639) is 1-cyclohexyl-6-(4-fluorophenyl)hexa-2,4-diyne-1,6-diol.
What is the SMILES notation for 1-cyclohexyl-6-(4-fluorophenyl)hexa-2,4-diyne-1,6-diol?
The canonical SMILES for 1-cyclohexyl-6-(4-fluorophenyl)hexa-2,4-diyne-1,6-diol is OC(C#CC#CC(O)C1CCCCC1)c1ccc(F)cc1.
What is the InChIKey of 1-cyclohexyl-6-(4-fluorophenyl)hexa-2,4-diyne-1,6-diol?
The InChIKey is XEMWNDNHVLYKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO2/c19-16-12-10-15(11-13-16)18(21)9-5-4-8-17(20)14-6-2-1-3-7-14/h10-14,17-18,20-21H,1-3,6-7H2.
What are the key properties of 1-cyclohexyl-6-(4-fluorophenyl)hexa-2,4-diyne-1,6-diol?
1-cyclohexyl-6-(4-fluorophenyl)hexa-2,4-diyne-1,6-diol has a molecular weight of 286.35 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-6-(4-fluorophenyl)hexa-2,4-diyne-1,6-diol is sourced from PubChem (CID 142726639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).