2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)butane-1,4-diol

C12H9F17O2 — CID 2752562

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)butane-1,4-diol
SMILESOCCC(CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F17O2/c13-5(14,4(3-31)1-2-30)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h4,30-31H,1-3H2
InChIKeyHHXFCKYGOIQRBI-UHFFFAOYSA-N
MW508.17 g/mol
LogP4.99
Rot. Bonds10

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)butane-1,4-diol

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)butane-1,4-diol (PubChem CID 2752562) has the molecular formula C12H9F17O2 and a molecular weight of 508.17 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)butane-1,4-diol.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)butane-1,4-diol
PubChem CID2752562
Molecular FormulaC12H9F17O2
Molecular Weight508.17 g/mol
Exact Mass508.03
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)butane-1,4-diol
SMILESOCCC(CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F17O2/c13-5(14,4(3-31)1-2-30)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h4,30-31H,1-3H2
InChIKeyHHXFCKYGOIQRBI-UHFFFAOYSA-N
XLogP4.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.17
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Octanol, 2,2,3,4,4,5,5,6,6,7,8,8,8-tridecafluoro-3,7-bis(trifluoromethyl)-
CID 2776097
3,3,4,4,5,5,6,6,7,8,8,8-Dodecafluoro-7-(trifluoromethyl)octan-1-ol
CID 2776232
7,8,8,8-Tetrafluoro-7-(trifluoromethyl)octan-1-ol
CID 2776192
2-(Perfluoro-7-methyloctyl)ethanol
CID 2776203
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-Icosafluoro-11-(trifluoromethyl)dodecan-1-ol
CID 2776212
7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-Hexadecafluoro-13-(trifluoromethyl)tetradecan-1-ol
CID 2776233
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-methyldecan-1-ol
CID 50741601
3-(Heptafluoropropyl)pentane-1,5-diol
CID 71367627
3-(Perfluoro-7-methyloctyl)propanol
CID 86017153
2-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)propane-1,3-diol
CID 101873326
(2S)-2-(Nonafluorobutyl)octan-1-ol
CID 121008108
Alcohols, C8-14, gamma-omega-perfluoro
CID 110094

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)butane-1,4-diol?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)butane-1,4-diol (CID 2752562) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)butane-1,4-diol.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)butane-1,4-diol?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)butane-1,4-diol is OCCC(CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)butane-1,4-diol?
The InChIKey is HHXFCKYGOIQRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F17O2/c13-5(14,4(3-31)1-2-30)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h4,30-31H,1-3H2.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)butane-1,4-diol?
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)butane-1,4-diol has a molecular weight of 508.17 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)butane-1,4-diol is sourced from PubChem (CID 2752562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).