2-dec-3-ynoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate

C14H17F6O3- — CID 162509447

IUPAC2-dec-3-ynoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate
SMILESCCCCCCC#CCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H17F6O3/c1-2-3-4-5-6-7-8-9-10-23-11(21)12(22,13(15,16)17)14(18,19)20/h2-6,9-10H2,1H3/q-1
InChIKeyUCUSVEFKCLLRIS-UHFFFAOYSA-N
MW347.28 g/mol
LogP3.12
Rot. Bonds7

About 2-dec-3-ynoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate

2-dec-3-ynoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate (PubChem CID 162509447) has the molecular formula C14H17F6O3- and a molecular weight of 347.28 g/mol. Its IUPAC name is 2-dec-3-ynoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate.

Molecular Properties

Compound Name2-dec-3-ynoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate
PubChem CID162509447
Molecular FormulaC14H17F6O3-
Molecular Weight347.28 g/mol
Exact Mass347.11
IUPAC Name2-dec-3-ynoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate
SMILESCCCCCCC#CCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H17F6O3/c1-2-3-4-5-6-7-8-9-10-23-11(21)12(22,13(15,16)17)14(18,19)20/h2-6,9-10H2,1H3/q-1
InChIKeyUCUSVEFKCLLRIS-UHFFFAOYSA-N
XLogP3.12
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

bis(dec-3-ynyl) 2,2,14,14-tetramethyl-8-oxopentadecanedioate
CID 169321422
1,1,1,3,3,3-hexafluoro-2-heptadecoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-hexadecoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-icos-19-enoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-icosoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]propan-2-olate;1,1,1,3,3,3-hexafluoro-2-nonadecoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-octadecoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-pentadecoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-tetradecoxycarbonylpropan-2-olate
CID 163669228
dec-3-ynyl cyclopropanecarboxylate
CID 21495488
decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
carbonic acid;tetradec-7-yne
CID 90353944
non-3-ynyl 8-bromooctanoate
CID 164551867
dihexyl 2,2-difluoropropanedioate
CID 154336764
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
octyl 2,2,2-trifluoroacetate
CID 520219
2-dec-9-enoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate;2-dodec-11-enoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate;1,1,1,3,3,3-hexafluoro-2-heptadec-16-enoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-hept-6-enoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-hexadec-15-enoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-hex-5-enoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-non-8-enoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-oct-7-enoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-pentadec-14-enoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-tetradec-13-enoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-tridec-12-enoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-undec-10-enoxycarbonylpropan-2-olate
CID 163788610
1,1,1,3,3,3-hexafluoro-2-hept-6-enoxycarbonylpropan-2-olate
CID 162509099

Frequently Asked Questions

What is the IUPAC name of 2-dec-3-ynoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate?
The IUPAC name of 2-dec-3-ynoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate (CID 162509447) is 2-dec-3-ynoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate.
What is the SMILES notation for 2-dec-3-ynoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate?
The canonical SMILES for 2-dec-3-ynoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate is CCCCCCC#CCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-dec-3-ynoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate?
The InChIKey is UCUSVEFKCLLRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F6O3/c1-2-3-4-5-6-7-8-9-10-23-11(21)12(22,13(15,16)17)14(18,19)20/h2-6,9-10H2,1H3/q-1.
What are the key properties of 2-dec-3-ynoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate?
2-dec-3-ynoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate has a molecular weight of 347.28 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dec-3-ynoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate is sourced from PubChem (CID 162509447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).