2-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorohexadecyl)-2-(hydroxymethyl)propane-1,3-diol

C20H30F12O3 — CID 121403350

IUPAC2-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorohexadecyl)-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCC(CO)(CO)CO
InChIInChI=1S/C20H30F12O3/c1-2-3-4-5-6-9-15(21,22)17(25,26)19(29,30)20(31,32)18(27,28)16(23,24)10-7-8-14(11-33,12-34)13-35/h33-35H,2-13H2,1H3
InChIKeyIFSRSTFSSMLTMW-UHFFFAOYSA-N
MW546.43 g/mol
LogP6.29
Rot. Bonds18

About 2-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorohexadecyl)-2-(hydroxymethyl)propane-1,3-diol

2-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorohexadecyl)-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 121403350) has the molecular formula C20H30F12O3 and a molecular weight of 546.43 g/mol. Its IUPAC name is 2-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorohexadecyl)-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorohexadecyl)-2-(hydroxymethyl)propane-1,3-diol
PubChem CID121403350
Molecular FormulaC20H30F12O3
Molecular Weight546.43 g/mol
Exact Mass546.20
IUPAC Name2-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorohexadecyl)-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCC(CO)(CO)CO
InChIInChI=1S/C20H30F12O3/c1-2-3-4-5-6-9-15(21,22)17(25,26)19(29,30)20(31,32)18(27,28)16(23,24)10-7-8-14(11-33,12-34)13-35/h33-35H,2-13H2,1H3
InChIKeyIFSRSTFSSMLTMW-UHFFFAOYSA-N
XLogP6.29
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.43
LogP ≤ 56.29
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-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorohexadecyl)-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorohexadecyl)-2-(hydroxymethyl)propane-1,3-diol (CID 121403350) is 2-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorohexadecyl)-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorohexadecyl)-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorohexadecyl)-2-(hydroxymethyl)propane-1,3-diol is CCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCC(CO)(CO)CO.
What is the InChIKey of 2-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorohexadecyl)-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is IFSRSTFSSMLTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F12O3/c1-2-3-4-5-6-9-15(21,22)17(25,26)19(29,30)20(31,32)18(27,28)16(23,24)10-7-8-14(11-33,12-34)13-35/h33-35H,2-13H2,1H3.
What are the key properties of 2-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorohexadecyl)-2-(hydroxymethyl)propane-1,3-diol?
2-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorohexadecyl)-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 546.43 g/mol, XLogP of 6.29, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorohexadecyl)-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 121403350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).