2-fluoro-2-(hexadecoxymethyl)propane-1,3-diol

C20H41FO3 — CID 10569765

IUPAC2-fluoro-2-(hexadecoxymethyl)propane-1,3-diol
SMILESCCCCCCCCCCCCCCCCOCC(F)(CO)CO
InChIInChI=1S/C20H41FO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-19-20(21,17-22)18-23/h22-23H,2-19H2,1H3
InChIKeyLZJWPCMPOLINQT-UHFFFAOYSA-N
MW348.54 g/mol
LogP5.18
Rot. Bonds19

About 2-fluoro-2-(hexadecoxymethyl)propane-1,3-diol

2-fluoro-2-(hexadecoxymethyl)propane-1,3-diol (PubChem CID 10569765) has the molecular formula C20H41FO3 and a molecular weight of 348.54 g/mol. Its IUPAC name is 2-fluoro-2-(hexadecoxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-fluoro-2-(hexadecoxymethyl)propane-1,3-diol
PubChem CID10569765
Molecular FormulaC20H41FO3
Molecular Weight348.54 g/mol
Exact Mass348.30
IUPAC Name2-fluoro-2-(hexadecoxymethyl)propane-1,3-diol
SMILESCCCCCCCCCCCCCCCCOCC(F)(CO)CO
InChIInChI=1S/C20H41FO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-19-20(21,17-22)18-23/h22-23H,2-19H2,1H3
InChIKeyLZJWPCMPOLINQT-UHFFFAOYSA-N
XLogP5.18
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.54
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
2-ethyl-2-(octoxymethyl)propane-1,3-diol
CID 11345608
2,2-bis(decoxymethyl)butan-1-ol
CID 71361310
ethane-1,2-diol;1-pentoxyheptane
CID 175114778
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(hexadecoxymethyl)propane-1,3-diol?
The IUPAC name of 2-fluoro-2-(hexadecoxymethyl)propane-1,3-diol (CID 10569765) is 2-fluoro-2-(hexadecoxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-fluoro-2-(hexadecoxymethyl)propane-1,3-diol?
The canonical SMILES for 2-fluoro-2-(hexadecoxymethyl)propane-1,3-diol is CCCCCCCCCCCCCCCCOCC(F)(CO)CO.
What is the InChIKey of 2-fluoro-2-(hexadecoxymethyl)propane-1,3-diol?
The InChIKey is LZJWPCMPOLINQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41FO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-19-20(21,17-22)18-23/h22-23H,2-19H2,1H3.
What are the key properties of 2-fluoro-2-(hexadecoxymethyl)propane-1,3-diol?
2-fluoro-2-(hexadecoxymethyl)propane-1,3-diol has a molecular weight of 348.54 g/mol, XLogP of 5.18, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(hexadecoxymethyl)propane-1,3-diol is sourced from PubChem (CID 10569765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).