1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)but-1-en-1-ol

C14H7F21O2 — CID 173171355

IUPAC1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)but-1-en-1-ol
SMILESCCC=C(O)OC(F)(F)C(F)(F)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/C14H7F21O2/c1-2-3-4(36)37-14(34,35)12(29,30)10(25,26)8(21,22)6(17,18)5(15,16)7(19,20)9(23,24)11(27,28)13(31,32)33/h3,36H,2H2,1H3
InChIKeyJBRQWVVOUCLCRJ-UHFFFAOYSA-N
MW606.17 g/mol
LogP8.05
Rot. Bonds11

About 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)but-1-en-1-ol

1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)but-1-en-1-ol (PubChem CID 173171355) has the molecular formula C14H7F21O2 and a molecular weight of 606.17 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)but-1-en-1-ol.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)but-1-en-1-ol
PubChem CID173171355
Molecular FormulaC14H7F21O2
Molecular Weight606.17 g/mol
Exact Mass606.01
IUPAC Name1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)but-1-en-1-ol
SMILESCCC=C(O)OC(F)(F)C(F)(F)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/C14H7F21O2/c1-2-3-4(36)37-14(34,35)12(29,30)10(25,26)8(21,22)6(17,18)5(15,16)7(19,20)9(23,24)11(27,28)13(31,32)33/h3,36H,2H2,1H3
InChIKeyJBRQWVVOUCLCRJ-UHFFFAOYSA-N
XLogP8.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.17
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl 2-methylpent-2-enoate
CID 173370334
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate
CID 175049393
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 3,4,4,5,5,6,6,7,7,8,9,9-dodecafluoro-2-propylidenenonanoate
CID 175572440
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpent-2-enoate
CID 174528669
1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane
CID 91447807
1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
CID 87277022
bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate
CID 173040296
bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate
CID 162538080
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31-trihexacontafluoro-31-(1,2,2-trifluoroethenoxy)hentriacontane
CID 175893093
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-(1,2,2-trifluoroethenoxy)octane
CID 19837350
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate
CID 20979428
[(E)-5-ethyl-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundec-3-en-4-yl]oxy-trimethylsilane
CID 14914244

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)but-1-en-1-ol?
The IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)but-1-en-1-ol (CID 173171355) is 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)but-1-en-1-ol.
What is the SMILES notation for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)but-1-en-1-ol?
The canonical SMILES for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)but-1-en-1-ol is CCC=C(O)OC(F)(F)C(F)(F)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 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)but-1-en-1-ol?
The InChIKey is JBRQWVVOUCLCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F21O2/c1-2-3-4(36)37-14(34,35)12(29,30)10(25,26)8(21,22)6(17,18)5(15,16)7(19,20)9(23,24)11(27,28)13(31,32)33/h3,36H,2H2,1H3.
What are the key properties of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)but-1-en-1-ol?
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)but-1-en-1-ol has a molecular weight of 606.17 g/mol, XLogP of 8.05, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)but-1-en-1-ol is sourced from PubChem (CID 173171355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).