1-(4-fluorophenyl)nona-2,4-diyne-1,6-diol

C15H15FO2 — CID 142726641

IUPAC1-(4-fluorophenyl)nona-2,4-diyne-1,6-diol
SMILESCCCC(O)C#CC#CC(O)c1ccc(F)cc1
InChIInChI=1S/C15H15FO2/c1-2-5-14(17)6-3-4-7-15(18)12-8-10-13(16)11-9-12/h8-11,14-15,17-18H,2,5H2,1H3
InChIKeyQCMJDJCVWZMVOD-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.03
Rot. Bonds3

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

1-(4-fluorophenyl)nona-2,4-diyne-1,6-diol (PubChem CID 142726641) has the molecular formula C15H15FO2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-(4-fluorophenyl)nona-2,4-diyne-1,6-diol.

Molecular Properties

Compound Name1-(4-fluorophenyl)nona-2,4-diyne-1,6-diol
PubChem CID142726641
Molecular FormulaC15H15FO2
Molecular Weight246.28 g/mol
Exact Mass246.11
IUPAC Name1-(4-fluorophenyl)nona-2,4-diyne-1,6-diol
SMILESCCCC(O)C#CC#CC(O)c1ccc(F)cc1
InChIInChI=1S/C15H15FO2/c1-2-5-14(17)6-3-4-7-15(18)12-8-10-13(16)11-9-12/h8-11,14-15,17-18H,2,5H2,1H3
InChIKeyQCMJDJCVWZMVOD-UHFFFAOYSA-N
XLogP2.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzyl Alcohol
CID 244
1-Phenylethanol
CID 7409
1-Phenyl-1-propanol
CID 7147
Fenipentol
CID 3338
Benzhydrol
CID 7037
1-Phenyl-1,2-ethanediol
CID 7149
p,alpha-DIMETHYLBENZYL ALCOHOL
CID 10817
1-Phenylethanol, (R)-
CID 637516
1-Phenylethanol, (S)-
CID 443135
2-Methylbenzyl alcohol
CID 6994
3-Hydroxy-3-phenyl-1-butyne
CID 92098
1,2-Benzenedimethanol
CID 69153

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)nona-2,4-diyne-1,6-diol?
The IUPAC name of 1-(4-fluorophenyl)nona-2,4-diyne-1,6-diol (CID 142726641) is 1-(4-fluorophenyl)nona-2,4-diyne-1,6-diol.
What is the SMILES notation for 1-(4-fluorophenyl)nona-2,4-diyne-1,6-diol?
The canonical SMILES for 1-(4-fluorophenyl)nona-2,4-diyne-1,6-diol is CCCC(O)C#CC#CC(O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)nona-2,4-diyne-1,6-diol?
The InChIKey is QCMJDJCVWZMVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO2/c1-2-5-14(17)6-3-4-7-15(18)12-8-10-13(16)11-9-12/h8-11,14-15,17-18H,2,5H2,1H3.
What are the key properties of 1-(4-fluorophenyl)nona-2,4-diyne-1,6-diol?
1-(4-fluorophenyl)nona-2,4-diyne-1,6-diol has a molecular weight of 246.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)nona-2,4-diyne-1,6-diol is sourced from PubChem (CID 142726641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).