2-[4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H32BFO5 — CID 154608182

IUPAC2-[4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCCOCCOCC1(F)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C18H32BFO5/c1-16(2)17(3,4)25-19(24-16)15-6-8-18(20,9-7-15)14-23-13-12-22-11-10-21-5/h6H,7-14H2,1-5H3
InChIKeyWJXOIEKGPPKDER-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.12
Rot. Bonds9

About 2-[4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 154608182) has the molecular formula C18H32BFO5 and a molecular weight of 358.26 g/mol. Its IUPAC name is 2-[4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID154608182
Molecular FormulaC18H32BFO5
Molecular Weight358.26 g/mol
Exact Mass358.23
IUPAC Name2-[4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCCOCCOCC1(F)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C18H32BFO5/c1-16(2)17(3,4)25-19(24-16)15-6-8-18(20,9-7-15)14-23-13-12-22-11-10-21-5/h6H,7-14H2,1-5H3
InChIKeyWJXOIEKGPPKDER-UHFFFAOYSA-N
XLogP3.12
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 154608182) is 2-[4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COCCOCCOCC1(F)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 2-[4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is WJXOIEKGPPKDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32BFO5/c1-16(2)17(3,4)25-19(24-16)15-6-8-18(20,9-7-15)14-23-13-12-22-11-10-21-5/h6H,7-14H2,1-5H3.
What are the key properties of 2-[4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 358.26 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 154608182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).