1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-ol

C25H13F39O — CID 11051421

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-ol
SMILESOC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H13F39O/c26-8(27,11(32,33)14(38,39)17(44,45)20(50,51)23(56,57)58)4-1-7(65,2-5-9(28,29)12(34,35)15(40,41)18(46,47)21(52,53)24(59,60)61)3-6-10(30,31)13(36,37)16(42,43)19(48,49)22(54,55)25(62,63)64/h65H,1-6H2
InChIKeyJIPYTADEEBFFJG-UHFFFAOYSA-N
MW1070.30 g/mol
LogP14.27
Rot. Bonds21

About 1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-ol

1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-ol (PubChem CID 11051421) has the molecular formula C25H13F39O and a molecular weight of 1070.30 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-ol.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-ol
PubChem CID11051421
Molecular FormulaC25H13F39O
Molecular Weight1070.30 g/mol
Exact Mass1070.03
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-ol
SMILESOC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H13F39O/c26-8(27,11(32,33)14(38,39)17(44,45)20(50,51)23(56,57)58)4-1-7(65,2-5-9(28,29)12(34,35)15(40,41)18(46,47)21(52,53)24(59,60)61)3-6-10(30,31)13(36,37)16(42,43)19(48,49)22(54,55)25(62,63)64/h65H,1-6H2
InChIKeyJIPYTADEEBFFJG-UHFFFAOYSA-N
XLogP14.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.30
LogP ≤ 514.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-ol?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-ol (CID 11051421) is 1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-ol.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-ol?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-ol is OC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-ol?
The InChIKey is JIPYTADEEBFFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F39O/c26-8(27,11(32,33)14(38,39)17(44,45)20(50,51)23(56,57)58)4-1-7(65,2-5-9(28,29)12(34,35)15(40,41)18(46,47)21(52,53)24(59,60)61)3-6-10(30,31)13(36,37)16(42,43)19(48,49)22(54,55)25(62,63)64/h65H,1-6H2.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-ol?
1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-ol has a molecular weight of 1070.30 g/mol, XLogP of 14.27, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-ol is sourced from PubChem (CID 11051421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).