2-(4-cyclopentyloxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane

C16H23BO3 — CID 58452861

IUPAC2-(4-cyclopentyloxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(c2ccc(OC3CCCC3)cc2)OC1
InChIInChI=1S/C16H23BO3/c1-16(2)11-18-17(19-12-16)13-7-9-15(10-8-13)20-14-5-3-4-6-14/h7-10,14H,3-6,11-12H2,1-2H3
InChIKeyLRGJPWJXJTYUNO-UHFFFAOYSA-N
MW274.17 g/mol
LogP2.78
Rot. Bonds3

About 2-(4-cyclopentyloxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane

2-(4-cyclopentyloxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane (PubChem CID 58452861) has the molecular formula C16H23BO3 and a molecular weight of 274.17 g/mol. Its IUPAC name is 2-(4-cyclopentyloxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-(4-cyclopentyloxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane
PubChem CID58452861
Molecular FormulaC16H23BO3
Molecular Weight274.17 g/mol
Exact Mass274.17
IUPAC Name2-(4-cyclopentyloxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(c2ccc(OC3CCCC3)cc2)OC1
InChIInChI=1S/C16H23BO3/c1-16(2)11-18-17(19-12-16)13-7-9-15(10-8-13)20-14-5-3-4-6-14/h7-10,14H,3-6,11-12H2,1-2H3
InChIKeyLRGJPWJXJTYUNO-UHFFFAOYSA-N
XLogP2.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 52.78
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

1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]azetidin-1-yl]ethanone
CID 86698583
2-(4-ethynylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 11665663
2-(5-cyclopentyloxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138753069
1-bromo-4-cyclopentyloxybenzene
CID 22599958
2-(6-cyclopropyloxynaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131440071
1-tert-butyl-4-cyclohexyloxybenzene
CID 10466491
1-cyclopentyloxy-4-propan-2-ylbenzene
CID 10442918
trans-methyl (1S,3S)-3-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexane-1-carboxylate
CID 164901490
4-cycloheptyloxyphenol
CID 67178425
4-cycloheptyloxy-N-methylaniline
CID 82930112
2-methyl-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]propan-1-one
CID 162677583
4-cyclopentyloxy-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106661973

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopentyloxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-(4-cyclopentyloxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane (CID 58452861) is 2-(4-cyclopentyloxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-(4-cyclopentyloxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-(4-cyclopentyloxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane is CC1(C)COB(c2ccc(OC3CCCC3)cc2)OC1.
What is the InChIKey of 2-(4-cyclopentyloxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane?
The InChIKey is LRGJPWJXJTYUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO3/c1-16(2)11-18-17(19-12-16)13-7-9-15(10-8-13)20-14-5-3-4-6-14/h7-10,14H,3-6,11-12H2,1-2H3.
What are the key properties of 2-(4-cyclopentyloxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane?
2-(4-cyclopentyloxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane has a molecular weight of 274.17 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopentyloxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 58452861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).