4,4,5,5-tetramethyl-2-[(E,5R)-9,9,10,10,11,11,12,12,12-nonafluorododec-6-en-5-yl]-1,3,2-dioxaborolane

C18H26BF9O2 — CID 146165125

IUPAC4,4,5,5-tetramethyl-2-[(E,5R)-9,9,10,10,11,11,12,12,12-nonafluorododec-6-en-5-yl]-1,3,2-dioxaborolane
SMILESCCCC[C@H](/C=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H26BF9O2/c1-6-7-9-12(19-29-13(2,3)14(4,5)30-19)10-8-11-15(20,21)16(22,23)17(24,25)18(26,27)28/h8,10,12H,6-7,9,11H2,1-5H3/b10-8+/t12-/m1/s1
InChIKeyZWBGNCIIPWHISB-ZJNQMXKESA-N
MW456.20 g/mol
LogP7.05
Rot. Bonds9

About 4,4,5,5-tetramethyl-2-[(E,5R)-9,9,10,10,11,11,12,12,12-nonafluorododec-6-en-5-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(E,5R)-9,9,10,10,11,11,12,12,12-nonafluorododec-6-en-5-yl]-1,3,2-dioxaborolane (PubChem CID 146165125) has the molecular formula C18H26BF9O2 and a molecular weight of 456.20 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E,5R)-9,9,10,10,11,11,12,12,12-nonafluorododec-6-en-5-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(E,5R)-9,9,10,10,11,11,12,12,12-nonafluorododec-6-en-5-yl]-1,3,2-dioxaborolane
PubChem CID146165125
Molecular FormulaC18H26BF9O2
Molecular Weight456.20 g/mol
Exact Mass456.19
IUPAC Name4,4,5,5-tetramethyl-2-[(E,5R)-9,9,10,10,11,11,12,12,12-nonafluorododec-6-en-5-yl]-1,3,2-dioxaborolane
SMILESCCCC[C@H](/C=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H26BF9O2/c1-6-7-9-12(19-29-13(2,3)14(4,5)30-19)10-8-11-15(20,21)16(22,23)17(24,25)18(26,27)28/h8,10,12H,6-7,9,11H2,1-5H3/b10-8+/t12-/m1/s1
InChIKeyZWBGNCIIPWHISB-ZJNQMXKESA-N
XLogP7.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.20
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-Tetramethyl-2-[4-(trifluoromethyl)-1-cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 11565340
2-(4,4-Difluorocyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59351393
2-[(Z)-dodec-6-en-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 149059896
(Z)-4,4,5,5-tetramethyl-2-(3,4,4,5,5,6,6,6-octafluorohex-2-en-1-yl)-1,3,2-dioxabo-ro-lane
CID 165415753
2-Cyclohex-2-en-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11252761
2-(Cyclohex-3-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102493054
2-(4-(Difluoromethyl)cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90092796
4,4,5,5-tetramethyl-2-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 99738002
2-(4,4-Difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 145231185
2-(4-Fluorocyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151158300
2-[(Z)-6,6-difluorohex-2-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170757565
Ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 170757577

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(E,5R)-9,9,10,10,11,11,12,12,12-nonafluorododec-6-en-5-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(E,5R)-9,9,10,10,11,11,12,12,12-nonafluorododec-6-en-5-yl]-1,3,2-dioxaborolane (CID 146165125) is 4,4,5,5-tetramethyl-2-[(E,5R)-9,9,10,10,11,11,12,12,12-nonafluorododec-6-en-5-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E,5R)-9,9,10,10,11,11,12,12,12-nonafluorododec-6-en-5-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E,5R)-9,9,10,10,11,11,12,12,12-nonafluorododec-6-en-5-yl]-1,3,2-dioxaborolane is CCCC[C@H](/C=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(E,5R)-9,9,10,10,11,11,12,12,12-nonafluorododec-6-en-5-yl]-1,3,2-dioxaborolane?
The InChIKey is ZWBGNCIIPWHISB-ZJNQMXKESA-N. The full InChI is InChI=1S/C18H26BF9O2/c1-6-7-9-12(19-29-13(2,3)14(4,5)30-19)10-8-11-15(20,21)16(22,23)17(24,25)18(26,27)28/h8,10,12H,6-7,9,11H2,1-5H3/b10-8+/t12-/m1/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(E,5R)-9,9,10,10,11,11,12,12,12-nonafluorododec-6-en-5-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(E,5R)-9,9,10,10,11,11,12,12,12-nonafluorododec-6-en-5-yl]-1,3,2-dioxaborolane has a molecular weight of 456.20 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(E,5R)-9,9,10,10,11,11,12,12,12-nonafluorododec-6-en-5-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 146165125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).