4,4,5,5-tetramethyl-2-[4-methyl-2-(4-methylcyclohexyl)oxyphenyl]-1,3,2-dioxaborolane

C20H31BO3 — CID 157140206

IUPAC4,4,5,5-tetramethyl-2-[4-methyl-2-(4-methylcyclohexyl)oxyphenyl]-1,3,2-dioxaborolane
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)c(OC2CCC(C)CC2)c1
InChIInChI=1S/C20H31BO3/c1-14-7-10-16(11-8-14)22-18-13-15(2)9-12-17(18)21-23-19(3,4)20(5,6)24-21/h9,12-14,16H,7-8,10-11H2,1-6H3
InChIKeyAENIPICWXVIBPS-UHFFFAOYSA-N
MW330.28 g/mol
LogP4.25
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[4-methyl-2-(4-methylcyclohexyl)oxyphenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-methyl-2-(4-methylcyclohexyl)oxyphenyl]-1,3,2-dioxaborolane (PubChem CID 157140206) has the molecular formula C20H31BO3 and a molecular weight of 330.28 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-methyl-2-(4-methylcyclohexyl)oxyphenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-methyl-2-(4-methylcyclohexyl)oxyphenyl]-1,3,2-dioxaborolane
PubChem CID157140206
Molecular FormulaC20H31BO3
Molecular Weight330.28 g/mol
Exact Mass330.24
IUPAC Name4,4,5,5-tetramethyl-2-[4-methyl-2-(4-methylcyclohexyl)oxyphenyl]-1,3,2-dioxaborolane
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)c(OC2CCC(C)CC2)c1
InChIInChI=1S/C20H31BO3/c1-14-7-10-16(11-8-14)22-18-13-15(2)9-12-17(18)21-23-19(3,4)20(5,6)24-21/h9,12-14,16H,7-8,10-11H2,1-6H3
InChIKeyAENIPICWXVIBPS-UHFFFAOYSA-N
XLogP4.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 54.25
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-(2-cyclopentyloxy-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164653939
4-methyl-2-(4-methylcyclohexyl)oxyaniline
CID 64748056
2-(2-ethoxy-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987094
4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
2-[2,3-difluoro-4-(oxolan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170792475
2-[5-methyl-2-(4-methylcyclohexyl)oxyphenyl]ethanamine
CID 64776286
N-[1-[5-methyl-2-(4-methylcyclohexyl)oxyphenyl]ethylidene]hydroxylamine
CID 77052870
2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140889304
5-methyl-2-(4-methylcyclohexyl)oxybenzenecarboximidamide
CID 114017325
2-(6-cyclopropyloxynaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131440071
methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142472824
6-cyclopropyloxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 133057557

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-methyl-2-(4-methylcyclohexyl)oxyphenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-methyl-2-(4-methylcyclohexyl)oxyphenyl]-1,3,2-dioxaborolane (CID 157140206) is 4,4,5,5-tetramethyl-2-[4-methyl-2-(4-methylcyclohexyl)oxyphenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-methyl-2-(4-methylcyclohexyl)oxyphenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-methyl-2-(4-methylcyclohexyl)oxyphenyl]-1,3,2-dioxaborolane is Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(OC2CCC(C)CC2)c1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-methyl-2-(4-methylcyclohexyl)oxyphenyl]-1,3,2-dioxaborolane?
The InChIKey is AENIPICWXVIBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BO3/c1-14-7-10-16(11-8-14)22-18-13-15(2)9-12-17(18)21-23-19(3,4)20(5,6)24-21/h9,12-14,16H,7-8,10-11H2,1-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-methyl-2-(4-methylcyclohexyl)oxyphenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-methyl-2-(4-methylcyclohexyl)oxyphenyl]-1,3,2-dioxaborolane has a molecular weight of 330.28 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-methyl-2-(4-methylcyclohexyl)oxyphenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 157140206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).