(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-inden-2-yl)borinic acid

C15H21BO3 — CID 91828082

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-inden-2-yl)borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)C1=Cc2ccccc2C1
InChIInChI=1S/C15H21BO3/c1-14(2,17)15(3,4)19-16(18)13-9-11-7-5-6-8-12(11)10-13/h5-9,17-18H,10H2,1-4H3
InChIKeyVGCSYJXTCPWRQJ-UHFFFAOYSA-N
MW260.14 g/mol
LogP2.21
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-inden-2-yl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-inden-2-yl)borinic acid (PubChem CID 91828082) has the molecular formula C15H21BO3 and a molecular weight of 260.14 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-inden-2-yl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-inden-2-yl)borinic acid
PubChem CID91828082
Molecular FormulaC15H21BO3
Molecular Weight260.14 g/mol
Exact Mass260.16
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-inden-2-yl)borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)C1=Cc2ccccc2C1
InChIInChI=1S/C15H21BO3/c1-14(2,17)15(3,4)19-16(18)13-9-11-7-5-6-8-12(11)10-13/h5-9,17-18H,10H2,1-4H3
InChIKeyVGCSYJXTCPWRQJ-UHFFFAOYSA-N
XLogP2.21
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.14
LogP ≤ 52.21
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

1H-inden-2-ylboronic acid
CID 10942739
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid
CID 155885675
cyclohepten-1-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56845034
dichloro(1H-inden-2-yl)borane
CID 23148935
2-tert-butyl-1H-indene;zirconium
CID 159357994
1H-inden-2-yl-di(propan-2-yloxy)borane
CID 132552358
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid;hydrochloride
CID 56844370
(4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56845090
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methylpyrrol-2-yl)borinic acid
CID 67338570
(4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride
CID 121000604
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-methylpiperazin-1-yl)phenyl]borinic acid
CID 52987825
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid
CID 131676341

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-inden-2-yl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-inden-2-yl)borinic acid (CID 91828082) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-inden-2-yl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-inden-2-yl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-inden-2-yl)borinic acid is CC(C)(O)C(C)(C)OB(O)C1=Cc2ccccc2C1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-inden-2-yl)borinic acid?
The InChIKey is VGCSYJXTCPWRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO3/c1-14(2,17)15(3,4)19-16(18)13-9-11-7-5-6-8-12(11)10-13/h5-9,17-18H,10H2,1-4H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-inden-2-yl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-inden-2-yl)borinic acid has a molecular weight of 260.14 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-inden-2-yl)borinic acid is sourced from PubChem (CID 91828082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).