1-(4-fluorophenyl)-8-methylnona-2,4-diyne-1,6-diol

C16H17FO2 — CID 142726650

IUPAC1-(4-fluorophenyl)-8-methylnona-2,4-diyne-1,6-diol
SMILESCC(C)CC(O)C#CC#CC(O)c1ccc(F)cc1
InChIInChI=1S/C16H17FO2/c1-12(2)11-15(18)5-3-4-6-16(19)13-7-9-14(17)10-8-13/h7-10,12,15-16,18-19H,11H2,1-2H3
InChIKeyNEYGALKEZSRNAZ-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.27
Rot. Bonds3

About 1-(4-fluorophenyl)-8-methylnona-2,4-diyne-1,6-diol

1-(4-fluorophenyl)-8-methylnona-2,4-diyne-1,6-diol (PubChem CID 142726650) has the molecular formula C16H17FO2 and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-8-methylnona-2,4-diyne-1,6-diol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-8-methylnona-2,4-diyne-1,6-diol
PubChem CID142726650
Molecular FormulaC16H17FO2
Molecular Weight260.31 g/mol
Exact Mass260.12
IUPAC Name1-(4-fluorophenyl)-8-methylnona-2,4-diyne-1,6-diol
SMILESCC(C)CC(O)C#CC#CC(O)c1ccc(F)cc1
InChIInChI=1S/C16H17FO2/c1-12(2)11-15(18)5-3-4-6-16(19)13-7-9-14(17)10-8-13/h7-10,12,15-16,18-19H,11H2,1-2H3
InChIKeyNEYGALKEZSRNAZ-UHFFFAOYSA-N
XLogP2.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.27
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-(4-fluorophenyl)-8-methylnona-2,4-diyne-1,6-diol?
The IUPAC name of 1-(4-fluorophenyl)-8-methylnona-2,4-diyne-1,6-diol (CID 142726650) is 1-(4-fluorophenyl)-8-methylnona-2,4-diyne-1,6-diol.
What is the SMILES notation for 1-(4-fluorophenyl)-8-methylnona-2,4-diyne-1,6-diol?
The canonical SMILES for 1-(4-fluorophenyl)-8-methylnona-2,4-diyne-1,6-diol is CC(C)CC(O)C#CC#CC(O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-8-methylnona-2,4-diyne-1,6-diol?
The InChIKey is NEYGALKEZSRNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO2/c1-12(2)11-15(18)5-3-4-6-16(19)13-7-9-14(17)10-8-13/h7-10,12,15-16,18-19H,11H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-8-methylnona-2,4-diyne-1,6-diol?
1-(4-fluorophenyl)-8-methylnona-2,4-diyne-1,6-diol has a molecular weight of 260.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-8-methylnona-2,4-diyne-1,6-diol is sourced from PubChem (CID 142726650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).