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

C18H33BO4 — CID 90460658

IUPAC2-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOCC1(COCC)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C18H33BO4/c1-7-20-13-18(14-21-8-2)11-9-15(10-12-18)19-22-16(3,4)17(5,6)23-19/h9H,7-8,10-14H2,1-6H3
InChIKeyGIXOPYJCIWZJDU-UHFFFAOYSA-N
MW324.27 g/mol
LogP3.79
Rot. Bonds7

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

2-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 90460658) has the molecular formula C18H33BO4 and a molecular weight of 324.27 g/mol. Its IUPAC name is 2-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID90460658
Molecular FormulaC18H33BO4
Molecular Weight324.27 g/mol
Exact Mass324.25
IUPAC Name2-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOCC1(COCC)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C18H33BO4/c1-7-20-13-18(14-21-8-2)11-9-15(10-12-18)19-22-16(3,4)17(5,6)23-19/h9H,7-8,10-14H2,1-6H3
InChIKeyGIXOPYJCIWZJDU-UHFFFAOYSA-N
XLogP3.79
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[(2R)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 141663494
2-[4-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 141663521
2-[4-(Ethoxymethyl)-4-(3,3,3-trifluoropropyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147398718
2-[4,4-Bis(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 148420320
2-[4-Ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 148993635
2-[4-Fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151923788
2-[4-Fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154608182
2-[4-Fluoro-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154608200
2-[4-Fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154608288
2-[4-(Ethoxymethyl)-4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160465136
2-[4-(1,4-Dioxan-2-ylmethoxymethyl)-4-fluorocyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 173801736
(4R,5R)-4,5-bis[(E)-2,5-dimethylhex-3-en-2-yl]-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane
CID 69537390

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 90460658) is 2-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCOCC1(COCC)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 2-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GIXOPYJCIWZJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33BO4/c1-7-20-13-18(14-21-8-2)11-9-15(10-12-18)19-22-16(3,4)17(5,6)23-19/h9H,7-8,10-14H2,1-6H3.
What are the key properties of 2-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 324.27 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 90460658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).