2-(hydroxymethyl)-2-(4,4,5,5,6,6,7,7-octafluorotetradecyl)propane-1,3-diol

C18H30F8O3 — CID 121403318

IUPAC2-(hydroxymethyl)-2-(4,4,5,5,6,6,7,7-octafluorotetradecyl)propane-1,3-diol
SMILESCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCC(CO)(CO)CO
InChIInChI=1S/C18H30F8O3/c1-2-3-4-5-6-9-15(19,20)17(23,24)18(25,26)16(21,22)10-7-8-14(11-27,12-28)13-29/h27-29H,2-13H2,1H3
InChIKeyBALATYWSJZRHOS-UHFFFAOYSA-N
MW446.42 g/mol
LogP5.02
Rot. Bonds16

About 2-(hydroxymethyl)-2-(4,4,5,5,6,6,7,7-octafluorotetradecyl)propane-1,3-diol

2-(hydroxymethyl)-2-(4,4,5,5,6,6,7,7-octafluorotetradecyl)propane-1,3-diol (PubChem CID 121403318) has the molecular formula C18H30F8O3 and a molecular weight of 446.42 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(4,4,5,5,6,6,7,7-octafluorotetradecyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(4,4,5,5,6,6,7,7-octafluorotetradecyl)propane-1,3-diol
PubChem CID121403318
Molecular FormulaC18H30F8O3
Molecular Weight446.42 g/mol
Exact Mass446.21
IUPAC Name2-(hydroxymethyl)-2-(4,4,5,5,6,6,7,7-octafluorotetradecyl)propane-1,3-diol
SMILESCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCC(CO)(CO)CO
InChIInChI=1S/C18H30F8O3/c1-2-3-4-5-6-9-15(19,20)17(23,24)18(25,26)16(21,22)10-7-8-14(11-27,12-28)13-29/h27-29H,2-13H2,1H3
InChIKeyBALATYWSJZRHOS-UHFFFAOYSA-N
XLogP5.02
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(4,4,5,5,6,6,7,7-octafluorotetradecyl)propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-(4,4,5,5,6,6,7,7-octafluorotetradecyl)propane-1,3-diol (CID 121403318) is 2-(hydroxymethyl)-2-(4,4,5,5,6,6,7,7-octafluorotetradecyl)propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-(4,4,5,5,6,6,7,7-octafluorotetradecyl)propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-(4,4,5,5,6,6,7,7-octafluorotetradecyl)propane-1,3-diol is CCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-(4,4,5,5,6,6,7,7-octafluorotetradecyl)propane-1,3-diol?
The InChIKey is BALATYWSJZRHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F8O3/c1-2-3-4-5-6-9-15(19,20)17(23,24)18(25,26)16(21,22)10-7-8-14(11-27,12-28)13-29/h27-29H,2-13H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-(4,4,5,5,6,6,7,7-octafluorotetradecyl)propane-1,3-diol?
2-(hydroxymethyl)-2-(4,4,5,5,6,6,7,7-octafluorotetradecyl)propane-1,3-diol has a molecular weight of 446.42 g/mol, XLogP of 5.02, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(4,4,5,5,6,6,7,7-octafluorotetradecyl)propane-1,3-diol is sourced from PubChem (CID 121403318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).