2-(4-ethoxy-4-ethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H29BO3 — CID 142523996

IUPAC2-(4-ethoxy-4-ethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOC1(CC)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C16H29BO3/c1-7-16(18-8-2)11-9-13(10-12-16)17-19-14(3,4)15(5,6)20-17/h9H,7-8,10-12H2,1-6H3
InChIKeyVMLCFRFMTVRRNQ-UHFFFAOYSA-N
MW280.22 g/mol
LogP3.91
Rot. Bonds4

About 2-(4-ethoxy-4-ethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-ethoxy-4-ethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 142523996) has the molecular formula C16H29BO3 and a molecular weight of 280.22 g/mol. Its IUPAC name is 2-(4-ethoxy-4-ethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-ethoxy-4-ethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID142523996
Molecular FormulaC16H29BO3
Molecular Weight280.22 g/mol
Exact Mass280.22
IUPAC Name2-(4-ethoxy-4-ethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOC1(CC)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C16H29BO3/c1-7-16(18-8-2)11-9-13(10-12-16)17-19-14(3,4)15(5,6)20-17/h9H,7-8,10-12H2,1-6H3
InChIKeyVMLCFRFMTVRRNQ-UHFFFAOYSA-N
XLogP3.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methoxycyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59351432
4,4,5,5-Tetramethyl-2-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 140813873
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-[(1S)-cyclohex-2-en-1-yl]-4,4,5,5-tetraethyl-1,3,2-dioxaborolane
CID 178251122
2-(Cyclohexen-1-yl)-4,4,5,5-tetraethyl-1,3,2-dioxaborolane
CID 21258101
4,4,5,5-Tetramethyl-2-(1-oxaspiro[4.5]dec-7-en-8-yl)-1,3,2-dioxaborolane
CID 68058215
(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
4,5-Bis(2,5-dimethylhex-3-en-2-yl)-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane
CID 69537393

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-4-ethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-ethoxy-4-ethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 142523996) is 2-(4-ethoxy-4-ethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-ethoxy-4-ethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-ethoxy-4-ethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCOC1(CC)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 2-(4-ethoxy-4-ethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is VMLCFRFMTVRRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BO3/c1-7-16(18-8-2)11-9-13(10-12-16)17-19-14(3,4)15(5,6)20-17/h9H,7-8,10-12H2,1-6H3.
What are the key properties of 2-(4-ethoxy-4-ethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-ethoxy-4-ethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 280.22 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-4-ethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 142523996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).