2-fluoro-2-hex-5-enylpropane-1,3-diol

C9H17FO2 — CID 134500044

IUPAC2-fluoro-2-hex-5-enylpropane-1,3-diol
SMILESC=CCCCCC(F)(CO)CO
InChIInChI=1S/C9H17FO2/c1-2-3-4-5-6-9(10,7-11)8-12/h2,11-12H,1,3-8H2
InChIKeyCSCARGNTHRDBHR-UHFFFAOYSA-N
MW176.23 g/mol
LogP1.43
Rot. Bonds7

About 2-fluoro-2-hex-5-enylpropane-1,3-diol

2-fluoro-2-hex-5-enylpropane-1,3-diol (PubChem CID 134500044) has the molecular formula C9H17FO2 and a molecular weight of 176.23 g/mol. Its IUPAC name is 2-fluoro-2-hex-5-enylpropane-1,3-diol.

Molecular Properties

Compound Name2-fluoro-2-hex-5-enylpropane-1,3-diol
PubChem CID134500044
Molecular FormulaC9H17FO2
Molecular Weight176.23 g/mol
Exact Mass176.12
IUPAC Name2-fluoro-2-hex-5-enylpropane-1,3-diol
SMILESC=CCCCCC(F)(CO)CO
InChIInChI=1S/C9H17FO2/c1-2-3-4-5-6-9(10,7-11)8-12/h2,11-12H,1,3-8H2
InChIKeyCSCARGNTHRDBHR-UHFFFAOYSA-N
XLogP1.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-hex-5-enylpropane-1,3-diol?
The IUPAC name of 2-fluoro-2-hex-5-enylpropane-1,3-diol (CID 134500044) is 2-fluoro-2-hex-5-enylpropane-1,3-diol.
What is the SMILES notation for 2-fluoro-2-hex-5-enylpropane-1,3-diol?
The canonical SMILES for 2-fluoro-2-hex-5-enylpropane-1,3-diol is C=CCCCCC(F)(CO)CO.
What is the InChIKey of 2-fluoro-2-hex-5-enylpropane-1,3-diol?
The InChIKey is CSCARGNTHRDBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2/c1-2-3-4-5-6-9(10,7-11)8-12/h2,11-12H,1,3-8H2.
What are the key properties of 2-fluoro-2-hex-5-enylpropane-1,3-diol?
2-fluoro-2-hex-5-enylpropane-1,3-diol has a molecular weight of 176.23 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-hex-5-enylpropane-1,3-diol is sourced from PubChem (CID 134500044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).