1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one

C13H17BO5 — CID 147159189

IUPAC1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one
SMILESCOC(CCC(=O)c1ccc2c(c1)B(O)OC2)OC
InChIInChI=1S/C13H17BO5/c1-17-13(18-2)6-5-12(15)9-3-4-10-8-19-14(16)11(10)7-9/h3-4,7,13,16H,5-6,8H2,1-2H3
InChIKeyBVMLRLYEKWFWCN-UHFFFAOYSA-N
MW264.09 g/mol
LogP0.49
Rot. Bonds6

About 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one

1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one (PubChem CID 147159189) has the molecular formula C13H17BO5 and a molecular weight of 264.09 g/mol. Its IUPAC name is 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one.

Molecular Properties

Compound Name1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one
PubChem CID147159189
Molecular FormulaC13H17BO5
Molecular Weight264.09 g/mol
Exact Mass264.12
IUPAC Name1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one
SMILESCOC(CCC(=O)c1ccc2c(c1)B(O)OC2)OC
InChIInChI=1S/C13H17BO5/c1-17-13(18-2)6-5-12(15)9-3-4-10-8-19-14(16)11(10)7-9/h3-4,7,13,16H,5-6,8H2,1-2H3
InChIKeyBVMLRLYEKWFWCN-UHFFFAOYSA-N
XLogP0.49
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one
CID 159456075
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one
CID 148831057
(2,6-dimethylphenyl)methyl (2R)-4-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-4-oxobutanoate
CID 159235120
ethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate
CID 163369772
1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 158530517
3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761896
3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
CID 57387598
3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]hexanedioic acid
CID 174145990
methyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate
CID 145400125
1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone
CID 162662140
methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate
CID 139271327
4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile
CID 58404092

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one?
The IUPAC name of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one (CID 147159189) is 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one.
What is the SMILES notation for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one?
The canonical SMILES for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one is COC(CCC(=O)c1ccc2c(c1)B(O)OC2)OC.
What is the InChIKey of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one?
The InChIKey is BVMLRLYEKWFWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BO5/c1-17-13(18-2)6-5-12(15)9-3-4-10-8-19-14(16)11(10)7-9/h3-4,7,13,16H,5-6,8H2,1-2H3.
What are the key properties of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one?
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one has a molecular weight of 264.09 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one is sourced from PubChem (CID 147159189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).