[3-(3,3-dimethylcyclopentyl)phenyl]-methoxyborinic acid

C14H21BO2 — CID 177141420

IUPAC[3-(3,3-dimethylcyclopentyl)phenyl]-methoxyborinic acid
SMILESCOB(O)c1cccc(C2CCC(C)(C)C2)c1
InChIInChI=1S/C14H21BO2/c1-14(2)8-7-12(10-14)11-5-4-6-13(9-11)15(16)17-3/h4-6,9,12,16H,7-8,10H2,1-3H3
InChIKeySQQPPTKFXODEHW-UHFFFAOYSA-N
MW232.13 g/mol
LogP2.31
Rot. Bonds3

About [3-(3,3-dimethylcyclopentyl)phenyl]-methoxyborinic acid

[3-(3,3-dimethylcyclopentyl)phenyl]-methoxyborinic acid (PubChem CID 177141420) has the molecular formula C14H21BO2 and a molecular weight of 232.13 g/mol. Its IUPAC name is [3-(3,3-dimethylcyclopentyl)phenyl]-methoxyborinic acid.

Molecular Properties

Compound Name[3-(3,3-dimethylcyclopentyl)phenyl]-methoxyborinic acid
PubChem CID177141420
Molecular FormulaC14H21BO2
Molecular Weight232.13 g/mol
Exact Mass232.16
IUPAC Name[3-(3,3-dimethylcyclopentyl)phenyl]-methoxyborinic acid
SMILESCOB(O)c1cccc(C2CCC(C)(C)C2)c1
InChIInChI=1S/C14H21BO2/c1-14(2)8-7-12(10-14)11-5-4-6-13(9-11)15(16)17-3/h4-6,9,12,16H,7-8,10H2,1-3H3
InChIKeySQQPPTKFXODEHW-UHFFFAOYSA-N
XLogP2.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.13
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3,3-dimethylcyclopentyl)phenyl]-methoxyborinic acid?
The IUPAC name of [3-(3,3-dimethylcyclopentyl)phenyl]-methoxyborinic acid (CID 177141420) is [3-(3,3-dimethylcyclopentyl)phenyl]-methoxyborinic acid.
What is the SMILES notation for [3-(3,3-dimethylcyclopentyl)phenyl]-methoxyborinic acid?
The canonical SMILES for [3-(3,3-dimethylcyclopentyl)phenyl]-methoxyborinic acid is COB(O)c1cccc(C2CCC(C)(C)C2)c1.
What is the InChIKey of [3-(3,3-dimethylcyclopentyl)phenyl]-methoxyborinic acid?
The InChIKey is SQQPPTKFXODEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO2/c1-14(2)8-7-12(10-14)11-5-4-6-13(9-11)15(16)17-3/h4-6,9,12,16H,7-8,10H2,1-3H3.
What are the key properties of [3-(3,3-dimethylcyclopentyl)phenyl]-methoxyborinic acid?
[3-(3,3-dimethylcyclopentyl)phenyl]-methoxyborinic acid has a molecular weight of 232.13 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3-dimethylcyclopentyl)phenyl]-methoxyborinic acid is sourced from PubChem (CID 177141420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).