1-(1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexoxy)-2,2,3,3,4,4,4-heptafluorobutan-1-ol

C10H3F19O2 — CID 57277387

IUPAC1-(1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexoxy)-2,2,3,3,4,4,4-heptafluorobutan-1-ol
SMILESOC(OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H3F19O2/c11-1(31-2(30)4(14,15)6(18,19)9(24,25)26)3(12,13)5(16,17)7(20,21)8(22,23)10(27,28)29/h1-2,30H
InChIKeySLJSGXPZQYOVTE-UHFFFAOYSA-N
MW516.09 g/mol
LogP5.55
Rot. Bonds8

About 1-(1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexoxy)-2,2,3,3,4,4,4-heptafluorobutan-1-ol

1-(1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexoxy)-2,2,3,3,4,4,4-heptafluorobutan-1-ol (PubChem CID 57277387) has the molecular formula C10H3F19O2 and a molecular weight of 516.09 g/mol. Its IUPAC name is 1-(1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexoxy)-2,2,3,3,4,4,4-heptafluorobutan-1-ol.

Molecular Properties

Compound Name1-(1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexoxy)-2,2,3,3,4,4,4-heptafluorobutan-1-ol
PubChem CID57277387
Molecular FormulaC10H3F19O2
Molecular Weight516.09 g/mol
Exact Mass515.98
IUPAC Name1-(1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexoxy)-2,2,3,3,4,4,4-heptafluorobutan-1-ol
SMILESOC(OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H3F19O2/c11-1(31-2(30)4(14,15)6(18,19)9(24,25)26)3(12,13)5(16,17)7(20,21)8(22,23)10(27,28)29/h1-2,30H
InChIKeySLJSGXPZQYOVTE-UHFFFAOYSA-N
XLogP5.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.09
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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1,1,2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-octacosafluorotetradecan-1-ol
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CID 174363014
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CID 141072652
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
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1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-8-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-methyldecan-3-yl)oxydecane
CID 175309033

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexoxy)-2,2,3,3,4,4,4-heptafluorobutan-1-ol?
The IUPAC name of 1-(1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexoxy)-2,2,3,3,4,4,4-heptafluorobutan-1-ol (CID 57277387) is 1-(1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexoxy)-2,2,3,3,4,4,4-heptafluorobutan-1-ol.
What is the SMILES notation for 1-(1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexoxy)-2,2,3,3,4,4,4-heptafluorobutan-1-ol?
The canonical SMILES for 1-(1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexoxy)-2,2,3,3,4,4,4-heptafluorobutan-1-ol is OC(OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexoxy)-2,2,3,3,4,4,4-heptafluorobutan-1-ol?
The InChIKey is SLJSGXPZQYOVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F19O2/c11-1(31-2(30)4(14,15)6(18,19)9(24,25)26)3(12,13)5(16,17)7(20,21)8(22,23)10(27,28)29/h1-2,30H.
What are the key properties of 1-(1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexoxy)-2,2,3,3,4,4,4-heptafluorobutan-1-ol?
1-(1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexoxy)-2,2,3,3,4,4,4-heptafluorobutan-1-ol has a molecular weight of 516.09 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexoxy)-2,2,3,3,4,4,4-heptafluorobutan-1-ol is sourced from PubChem (CID 57277387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).