2-(6-fluoro-2-methylnona-1,3,5-trien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H26BFO2 — CID 123749372

IUPAC2-(6-fluoro-2-methylnona-1,3,5-trien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(C)C(=CC=C(F)CCC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H26BFO2/c1-8-9-13(18)10-11-14(12(2)3)17-19-15(4,5)16(6,7)20-17/h10-11H,2,8-9H2,1,3-7H3
InChIKeyUYHFUIMTLBDQTE-UHFFFAOYSA-N
MW280.19 g/mol
LogP4.77
Rot. Bonds5

About 2-(6-fluoro-2-methylnona-1,3,5-trien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(6-fluoro-2-methylnona-1,3,5-trien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123749372) has the molecular formula C16H26BFO2 and a molecular weight of 280.19 g/mol. Its IUPAC name is 2-(6-fluoro-2-methylnona-1,3,5-trien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(6-fluoro-2-methylnona-1,3,5-trien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID123749372
Molecular FormulaC16H26BFO2
Molecular Weight280.19 g/mol
Exact Mass280.20
IUPAC Name2-(6-fluoro-2-methylnona-1,3,5-trien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(C)C(=CC=C(F)CCC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H26BFO2/c1-8-9-13(18)10-11-14(12(2)3)17-19-15(4,5)16(6,7)20-17/h10-11H,2,8-9H2,1,3-7H3
InChIKeyUYHFUIMTLBDQTE-UHFFFAOYSA-N
XLogP4.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4,4,5,5-tetramethyl-2-(oct-4-en-4-yl)-1,3,2-dioxaborolane
CID 11264894
Agn-PC-009zql
CID 11482352
2-[(E)-hex-2-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15748687
2-[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 57416217
2-[(Z)-hept-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71191225
2-[(E)-dec-5-en-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140735208
2-(4,4-Difluoro-2-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67460385
2-[[2-(1-Fluoro-2-methylpropylidene)cyclopentylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123542409
2-[6-(Fluoromethyl)-7-methylocta-3,5-dien-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123686437
2-(5-Fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123849356
2-(4-Fluoro-9-methylidenecyclonona-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 124026820
2-[4,4-Bis(fluoromethyl)cyclohexa-1,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140583071

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-2-methylnona-1,3,5-trien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(6-fluoro-2-methylnona-1,3,5-trien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123749372) is 2-(6-fluoro-2-methylnona-1,3,5-trien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(6-fluoro-2-methylnona-1,3,5-trien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(6-fluoro-2-methylnona-1,3,5-trien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C(C)C(=CC=C(F)CCC)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(6-fluoro-2-methylnona-1,3,5-trien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is UYHFUIMTLBDQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BFO2/c1-8-9-13(18)10-11-14(12(2)3)17-19-15(4,5)16(6,7)20-17/h10-11H,2,8-9H2,1,3-7H3.
What are the key properties of 2-(6-fluoro-2-methylnona-1,3,5-trien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(6-fluoro-2-methylnona-1,3,5-trien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 280.19 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-2-methylnona-1,3,5-trien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123749372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).