1-hydroxy-3,3-dimethyl-6-propan-2-yl-2,1-benzoxaborole

C12H17BO2 — CID 123167870

IUPAC1-hydroxy-3,3-dimethyl-6-propan-2-yl-2,1-benzoxaborole
SMILESCC(C)c1ccc2c(c1)B(O)OC2(C)C
InChIInChI=1S/C12H17BO2/c1-8(2)9-5-6-10-11(7-9)13(14)15-12(10,3)4/h5-8,14H,1-4H3
InChIKeyYVBJBBFCMADOHD-UHFFFAOYSA-N
MW204.08 g/mol
LogP1.76
Rot. Bonds1

About 1-hydroxy-3,3-dimethyl-6-propan-2-yl-2,1-benzoxaborole

1-hydroxy-3,3-dimethyl-6-propan-2-yl-2,1-benzoxaborole (PubChem CID 123167870) has the molecular formula C12H17BO2 and a molecular weight of 204.08 g/mol. Its IUPAC name is 1-hydroxy-3,3-dimethyl-6-propan-2-yl-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-3,3-dimethyl-6-propan-2-yl-2,1-benzoxaborole
PubChem CID123167870
Molecular FormulaC12H17BO2
Molecular Weight204.08 g/mol
Exact Mass204.13
IUPAC Name1-hydroxy-3,3-dimethyl-6-propan-2-yl-2,1-benzoxaborole
SMILESCC(C)c1ccc2c(c1)B(O)OC2(C)C
InChIInChI=1S/C12H17BO2/c1-8(2)9-5-6-10-11(7-9)13(14)15-12(10,3)4/h5-8,14H,1-4H3
InChIKeyYVBJBBFCMADOHD-UHFFFAOYSA-N
XLogP1.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.08
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

p-Cymen-8-ol
CID 14529
1,4-Bis(alpha-(t-butyldioxy)isopropyl)benzene
CID 17721
Benzenemethanol, (1-((1,1-dimethylethyl)dioxy)-1-methylethyl)-alpha,alpha-dimethyl-
CID 18935
p-Bis(2-hydroxyisopropyl)benzene
CID 18062
Gossonorol
CID 185199
alpha-Cyclopropyl-alpha,4-dimethylbenzenemethanol
CID 98258
3,3-Dimethyl-1lambda~3~,2-benziodoxol-1(3H)-ol
CID 329553
1-(4-Isopropylphenyl)-1-methylethyl hydroperoxide
CID 60989
1,1'-(1,4-Phenylenebis(1-methylethylidene))bis(hydroperoxide)
CID 201059
5-Methyl-1,3-dihydro-2,1-benzoxaborol-1-ol
CID 11845749
3,3-Dimethyl-1,3-dihydro-2,1-benzoxaborol-1-ol
CID 44228974
(2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]decan-1-ol
CID 54756215

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3,3-dimethyl-6-propan-2-yl-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-3,3-dimethyl-6-propan-2-yl-2,1-benzoxaborole (CID 123167870) is 1-hydroxy-3,3-dimethyl-6-propan-2-yl-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-3,3-dimethyl-6-propan-2-yl-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-3,3-dimethyl-6-propan-2-yl-2,1-benzoxaborole is CC(C)c1ccc2c(c1)B(O)OC2(C)C.
What is the InChIKey of 1-hydroxy-3,3-dimethyl-6-propan-2-yl-2,1-benzoxaborole?
The InChIKey is YVBJBBFCMADOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO2/c1-8(2)9-5-6-10-11(7-9)13(14)15-12(10,3)4/h5-8,14H,1-4H3.
What are the key properties of 1-hydroxy-3,3-dimethyl-6-propan-2-yl-2,1-benzoxaborole?
1-hydroxy-3,3-dimethyl-6-propan-2-yl-2,1-benzoxaborole has a molecular weight of 204.08 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3,3-dimethyl-6-propan-2-yl-2,1-benzoxaborole is sourced from PubChem (CID 123167870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).