2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-iodododec-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H13BF21IO2 — CID 102482103

IUPAC2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-iodododec-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C(I)=C\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)C(F)(F)F)OC1(C)C
InChIInChI=1S/C18H13BF21IO2/c1-7(2)8(3,4)43-19(42-7)6(41)5-9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)18(38,39)40/h5H,1-4H3/b6-5+
InChIKeyVHMYAJIGXMIIND-AATRIKPKSA-N
MW797.97 g/mol
LogP9.22
Rot. Bonds10

About 2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-iodododec-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-iodododec-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 102482103) has the molecular formula C18H13BF21IO2 and a molecular weight of 797.97 g/mol. Its IUPAC name is 2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-iodododec-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-iodododec-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID102482103
Molecular FormulaC18H13BF21IO2
Molecular Weight797.97 g/mol
Exact Mass797.97
IUPAC Name2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-iodododec-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C(I)=C\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)C(F)(F)F)OC1(C)C
InChIInChI=1S/C18H13BF21IO2/c1-7(2)8(3,4)43-19(42-7)6(41)5-9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)18(38,39)40/h5H,1-4H3/b6-5+
InChIKeyVHMYAJIGXMIIND-AATRIKPKSA-N
XLogP9.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.97
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-iodododec-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-[(3R)-1,1-difluoronon-1-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177421331
4,4,5,5-tetramethyl-2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-enyl]-1,3,2-dioxaborolane
CID 102482098
4,4,5,5-tetramethyl-2-[(E)-3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl]-1,3,2-dioxaborolane
CID 102482099
2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-iododec-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102482100
2-[(E)-3,3,4,4,5,5,5-heptafluoro-1-iodopent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102482101
4,4,5,5-tetramethyl-2-[(E)-3,4,4,4-tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-enyl]-1,3,2-dioxaborolane
CID 102482104
2-(1,1-Difluoronon-1-en-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177623325

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-iodododec-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-iodododec-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 102482103) is 2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-iodododec-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-iodododec-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-iodododec-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(/C(I)=C\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)C(F)(F)F)OC1(C)C.
What is the InChIKey of 2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-iodododec-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is VHMYAJIGXMIIND-AATRIKPKSA-N. The full InChI is InChI=1S/C18H13BF21IO2/c1-7(2)8(3,4)43-19(42-7)6(41)5-9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)18(38,39)40/h5H,1-4H3/b6-5+.
What are the key properties of 2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-iodododec-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-iodododec-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 797.97 g/mol, XLogP of 9.22, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-iodododec-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 102482103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).