1,3-bis(3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy)propan-2-ol;butane

C21H26F20O3 — CID 172565136

IUPAC1,3-bis(3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy)propan-2-ol;butane
SMILESCCCC.OC(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H16F20O3.C4H10/c18-8(19)12(26,27)16(34,35)14(30,31)10(22,23)1-3-39-5-7(38)6-40-4-2-11(24,25)15(32,33)17(36,37)13(28,29)9(20)21;1-3-4-2/h7-9,38H,1-6H2;3-4H2,1-2H3
InChIKeyFCPQTSJXFDNENK-UHFFFAOYSA-N
MW706.40 g/mol
LogP8.58
Rot. Bonds19

About 1,3-bis(3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy)propan-2-ol;butane

1,3-bis(3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy)propan-2-ol;butane (PubChem CID 172565136) has the molecular formula C21H26F20O3 and a molecular weight of 706.40 g/mol. Its IUPAC name is 1,3-bis(3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy)propan-2-ol;butane.

Molecular Properties

Compound Name1,3-bis(3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy)propan-2-ol;butane
PubChem CID172565136
Molecular FormulaC21H26F20O3
Molecular Weight706.40 g/mol
Exact Mass706.16
IUPAC Name1,3-bis(3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy)propan-2-ol;butane
SMILESCCCC.OC(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H16F20O3.C4H10/c18-8(19)12(26,27)16(34,35)14(30,31)10(22,23)1-3-39-5-7(38)6-40-4-2-11(24,25)15(32,33)17(36,37)13(28,29)9(20)21;1-3-4-2/h7-9,38H,1-6H2;3-4H2,1-2H3
InChIKeyFCPQTSJXFDNENK-UHFFFAOYSA-N
XLogP8.58
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.40
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-bis(3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy)propan-2-ol;butane with MolForge

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Related Compounds

1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol
CID 172565018
1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol
CID 142737839
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorododecane
CID 163290372
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorododecane-1,2-diol
CID 139989478
1-butoxy-3-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)propan-2-ol
CID 142737821
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate
CID 139714172
2-(oxiran-2-ylmethoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-tetracosafluorotetradecoxy)propan-1-ol
CID 139989574
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate
CID 54159363
2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane
CID 139989518
3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propane-1,2-diol
CID 14909231
1-(3,3,4,4,5,5,5-heptafluoropentoxy)butane-2,3-diol
CID 175008468
(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-tetracosafluoro-2-hydroxyhexadecyl) 2-methylprop-2-enoate
CID 139981052

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy)propan-2-ol;butane?
The IUPAC name of 1,3-bis(3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy)propan-2-ol;butane (CID 172565136) is 1,3-bis(3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy)propan-2-ol;butane.
What is the SMILES notation for 1,3-bis(3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy)propan-2-ol;butane?
The canonical SMILES for 1,3-bis(3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy)propan-2-ol;butane is CCCC.OC(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1,3-bis(3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy)propan-2-ol;butane?
The InChIKey is FCPQTSJXFDNENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F20O3.C4H10/c18-8(19)12(26,27)16(34,35)14(30,31)10(22,23)1-3-39-5-7(38)6-40-4-2-11(24,25)15(32,33)17(36,37)13(28,29)9(20)21;1-3-4-2/h7-9,38H,1-6H2;3-4H2,1-2H3.
What are the key properties of 1,3-bis(3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy)propan-2-ol;butane?
1,3-bis(3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy)propan-2-ol;butane has a molecular weight of 706.40 g/mol, XLogP of 8.58, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy)propan-2-ol;butane is sourced from PubChem (CID 172565136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).