cyclohepten-1-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C13H25BO3 — CID 56845034

IUPACcyclohepten-1-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)C1=CCCCCC1
InChIInChI=1S/C13H25BO3/c1-12(2,15)13(3,4)17-14(16)11-9-7-5-6-8-10-11/h9,15-16H,5-8,10H2,1-4H3
InChIKeyFTOHJKDWJHQXBO-UHFFFAOYSA-N
MW240.15 g/mol
LogP2.46
Rot. Bonds4

About cyclohepten-1-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

cyclohepten-1-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 56845034) has the molecular formula C13H25BO3 and a molecular weight of 240.15 g/mol. Its IUPAC name is cyclohepten-1-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Namecyclohepten-1-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID56845034
Molecular FormulaC13H25BO3
Molecular Weight240.15 g/mol
Exact Mass240.19
IUPAC Namecyclohepten-1-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)C1=CCCCCC1
InChIInChI=1S/C13H25BO3/c1-12(2,15)13(3,4)17-14(16)11-9-7-5-6-8-10-11/h9,15-16H,5-8,10H2,1-4H3
InChIKeyFTOHJKDWJHQXBO-UHFFFAOYSA-N
XLogP2.46
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.15
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid;hydrochloride
CID 56844370
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid
CID 52911307
3,4-dihydro-2H-pyran-6-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56845035
cycloocten-1-yloxyboronic acid;2,3-dimethylbutane-2,3-diol
CID 175063130
2-[(1E)-cyclododecen-1-yl]propan-2-ol
CID 88736896
[(4S)-4-ethoxycarbonylcyclohexen-1-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 100912076
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]borinic acid
CID 91828065
[cyclohexen-1-yl(hydroxy)boranyl]oxidanium
CID 177144763
cycloocten-1-yl-di(propan-2-yloxy)borane
CID 159470361
2-(cyclohexen-1-yl)-1,1-dimethoxypropan-2-ol
CID 106651265
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methylpyrrol-2-yl)borinic acid
CID 67338570
2-(cyclohepten-1-yl)-1-ethoxypropan-2-ol
CID 106651627

Frequently Asked Questions

What is the IUPAC name of cyclohepten-1-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of cyclohepten-1-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 56845034) is cyclohepten-1-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for cyclohepten-1-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for cyclohepten-1-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)C1=CCCCCC1.
What is the InChIKey of cyclohepten-1-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is FTOHJKDWJHQXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BO3/c1-12(2,15)13(3,4)17-14(16)11-9-7-5-6-8-10-11/h9,15-16H,5-8,10H2,1-4H3.
What are the key properties of cyclohepten-1-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
cyclohepten-1-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 240.15 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepten-1-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 56845034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).