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

C20H36BFO6 — CID 154608288

IUPAC2-[4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCCOCCOCCOCC1(F)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C20H36BFO6/c1-18(2)19(3,4)28-21(27-18)17-6-8-20(22,9-7-17)16-26-15-14-25-13-12-24-11-10-23-5/h6H,7-16H2,1-5H3
InChIKeyDHIYGRJHGPHULR-UHFFFAOYSA-N
MW402.31 g/mol
LogP3.13
Rot. Bonds12

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

2-[4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 154608288) has the molecular formula C20H36BFO6 and a molecular weight of 402.31 g/mol. Its IUPAC name is 2-[4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID154608288
Molecular FormulaC20H36BFO6
Molecular Weight402.31 g/mol
Exact Mass402.26
IUPAC Name2-[4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCCOCCOCCOCC1(F)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C20H36BFO6/c1-18(2)19(3,4)28-21(27-18)17-6-8-20(22,9-7-17)16-26-15-14-25-13-12-24-11-10-23-5/h6H,7-16H2,1-5H3
InChIKeyDHIYGRJHGPHULR-UHFFFAOYSA-N
XLogP3.13
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4,4-bis(methoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146744078
[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 150145771
1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-ol
CID 142308201
2-(2,2-difluorospiro[3.5]non-7-en-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175968303
2-(1,1-dimethyl-2-oxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90456155
4,4,5,5-tetramethyl-2-(2-oxaspiro[4.5]dec-7-en-8-yl)-1,3,2-dioxaborolane
CID 131289331
4,4,5,5-tetramethyl-2-(1-oxaspiro[5.5]undec-9-en-9-yl)-1,3,2-dioxaborolane
CID 140813860
ethane;2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142513343
methyl (1S)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;sulfane
CID 161015144
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 163375726
2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole
CID 90288479
2-(cyclohepten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15486609

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 154608288) is 2-[4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]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-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COCCOCCOCCOCC1(F)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 2-[4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DHIYGRJHGPHULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36BFO6/c1-18(2)19(3,4)28-21(27-18)17-6-8-20(22,9-7-17)16-26-15-14-25-13-12-24-11-10-23-5/h6H,7-16H2,1-5H3.
What are the key properties of 2-[4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 402.31 g/mol, XLogP of 3.13, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 154608288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).