1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol

C15H12F20O3 — CID 172565018

IUPAC1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol
SMILESOC(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H12F20O3/c16-6(17)10(24,25)14(32,33)12(28,29)8(20,21)3-37-1-5(36)2-38-4-9(22,23)13(30,31)15(34,35)11(26,27)7(18)19/h5-7,36H,1-4H2
InChIKeyWUWUMYVYROIVTD-UHFFFAOYSA-N
MW620.22 g/mol
LogP5.99
Rot. Bonds16

About 1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol

1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol (PubChem CID 172565018) has the molecular formula C15H12F20O3 and a molecular weight of 620.22 g/mol. Its IUPAC name is 1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol.

Molecular Properties

Compound Name1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol
PubChem CID172565018
Molecular FormulaC15H12F20O3
Molecular Weight620.22 g/mol
Exact Mass620.05
IUPAC Name1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol
SMILESOC(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H12F20O3/c16-6(17)10(24,25)14(32,33)12(28,29)8(20,21)3-37-1-5(36)2-38-4-9(22,23)13(30,31)15(34,35)11(26,27)7(18)19/h5-7,36H,1-4H2
InChIKeyWUWUMYVYROIVTD-UHFFFAOYSA-N
XLogP5.99
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.22
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propane-1,2-diol
CID 14909231
1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol
CID 98454538
1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol
CID 58194915
1,3-bis(3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy)propan-2-ol;butane
CID 172565136
1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol
CID 142737837
CID 58700662
CID 58700662
(2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol
CID 95757053
(2R)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol
CID 98082099
1-butoxy-3-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)propan-2-ol
CID 142737821
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
CID 99769617
3-amino-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)butanoic acid
CID 170872803
1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol
CID 142737839

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol?
The IUPAC name of 1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol (CID 172565018) is 1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol.
What is the SMILES notation for 1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol?
The canonical SMILES for 1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol is OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol?
The InChIKey is WUWUMYVYROIVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F20O3/c16-6(17)10(24,25)14(32,33)12(28,29)8(20,21)3-37-1-5(36)2-38-4-9(22,23)13(30,31)15(34,35)11(26,27)7(18)19/h5-7,36H,1-4H2.
What are the key properties of 1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol?
1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol has a molecular weight of 620.22 g/mol, XLogP of 5.99, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol is sourced from PubChem (CID 172565018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).