2-fluoro-2-octyl-3-propylhexadecane-1,1,1-triol

C27H55FO3 — CID 175890335

IUPAC2-fluoro-2-octyl-3-propylhexadecane-1,1,1-triol
SMILESCCCCCCCCCCCCCC(CCC)C(F)(CCCCCCCC)C(O)(O)O
InChIInChI=1S/C27H55FO3/c1-4-7-9-11-13-14-15-16-17-18-20-23-25(22-6-3)26(28,27(29,30)31)24-21-19-12-10-8-5-2/h25,29-31H,4-24H2,1-3H3
InChIKeyZXCFEXZGHPUJRO-UHFFFAOYSA-N
MW446.73 g/mol
LogP8.19
Rot. Bonds23

About 2-fluoro-2-octyl-3-propylhexadecane-1,1,1-triol

2-fluoro-2-octyl-3-propylhexadecane-1,1,1-triol (PubChem CID 175890335) has the molecular formula C27H55FO3 and a molecular weight of 446.73 g/mol. Its IUPAC name is 2-fluoro-2-octyl-3-propylhexadecane-1,1,1-triol.

Molecular Properties

Compound Name2-fluoro-2-octyl-3-propylhexadecane-1,1,1-triol
PubChem CID175890335
Molecular FormulaC27H55FO3
Molecular Weight446.73 g/mol
Exact Mass446.41
IUPAC Name2-fluoro-2-octyl-3-propylhexadecane-1,1,1-triol
SMILESCCCCCCCCCCCCCC(CCC)C(F)(CCCCCCCC)C(O)(O)O
InChIInChI=1S/C27H55FO3/c1-4-7-9-11-13-14-15-16-17-18-20-23-25(22-6-3)26(28,27(29,30)31)24-21-19-12-10-8-5-2/h25,29-31H,4-24H2,1-3H3
InChIKeyZXCFEXZGHPUJRO-UHFFFAOYSA-N
XLogP8.19
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.73
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-octyl-3-propylhexadecane-1,1,1-triol?
The IUPAC name of 2-fluoro-2-octyl-3-propylhexadecane-1,1,1-triol (CID 175890335) is 2-fluoro-2-octyl-3-propylhexadecane-1,1,1-triol.
What is the SMILES notation for 2-fluoro-2-octyl-3-propylhexadecane-1,1,1-triol?
The canonical SMILES for 2-fluoro-2-octyl-3-propylhexadecane-1,1,1-triol is CCCCCCCCCCCCCC(CCC)C(F)(CCCCCCCC)C(O)(O)O.
What is the InChIKey of 2-fluoro-2-octyl-3-propylhexadecane-1,1,1-triol?
The InChIKey is ZXCFEXZGHPUJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55FO3/c1-4-7-9-11-13-14-15-16-17-18-20-23-25(22-6-3)26(28,27(29,30)31)24-21-19-12-10-8-5-2/h25,29-31H,4-24H2,1-3H3.
What are the key properties of 2-fluoro-2-octyl-3-propylhexadecane-1,1,1-triol?
2-fluoro-2-octyl-3-propylhexadecane-1,1,1-triol has a molecular weight of 446.73 g/mol, XLogP of 8.19, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-octyl-3-propylhexadecane-1,1,1-triol is sourced from PubChem (CID 175890335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).