1-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-5,5-dimethylhexan-3-one

C15H21BO3 — CID 58404065

IUPAC1-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-5,5-dimethylhexan-3-one
SMILESCC(C)(C)CC(=O)CCc1cccc2c1B(O)OC2
InChIInChI=1S/C15H21BO3/c1-15(2,3)9-13(17)8-7-11-5-4-6-12-10-19-16(18)14(11)12/h4-6,18H,7-10H2,1-3H3
InChIKeyOACZTMBBFZZVFY-UHFFFAOYSA-N
MW260.14 g/mol
LogP1.84
Rot. Bonds4

About 1-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-5,5-dimethylhexan-3-one

1-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-5,5-dimethylhexan-3-one (PubChem CID 58404065) has the molecular formula C15H21BO3 and a molecular weight of 260.14 g/mol. Its IUPAC name is 1-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-5,5-dimethylhexan-3-one.

Molecular Properties

Compound Name1-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-5,5-dimethylhexan-3-one
PubChem CID58404065
Molecular FormulaC15H21BO3
Molecular Weight260.14 g/mol
Exact Mass260.16
IUPAC Name1-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-5,5-dimethylhexan-3-one
SMILESCC(C)(C)CC(=O)CCc1cccc2c1B(O)OC2
InChIInChI=1S/C15H21BO3/c1-15(2,3)9-13(17)8-7-11-5-4-6-12-10-19-16(18)14(11)12/h4-6,18H,7-10H2,1-3H3
InChIKeyOACZTMBBFZZVFY-UHFFFAOYSA-N
XLogP1.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.14
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-butylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155531287
(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol
CID 24966978
1-hydroxy-7-[3-hydroxy-3-(sulfamoylamino)propyl]-3H-2,1-benzoxaborole
CID 123491470
4-[1-[3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoyl]piperidin-4-yl]benzonitrile
CID 139014800
N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 146081535
2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine
CID 57451835
1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]-4-phenylpiperidine
CID 139015644
ethyl 3-(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl)propanoate
CID 131481874
(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one
CID 58403991
1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90459081
4,4-dimethyl-1-naphthalen-1-ylpentan-2-one
CID 61055866
1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90457849

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-5,5-dimethylhexan-3-one?
The IUPAC name of 1-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-5,5-dimethylhexan-3-one (CID 58404065) is 1-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-5,5-dimethylhexan-3-one.
What is the SMILES notation for 1-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-5,5-dimethylhexan-3-one?
The canonical SMILES for 1-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-5,5-dimethylhexan-3-one is CC(C)(C)CC(=O)CCc1cccc2c1B(O)OC2.
What is the InChIKey of 1-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-5,5-dimethylhexan-3-one?
The InChIKey is OACZTMBBFZZVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO3/c1-15(2,3)9-13(17)8-7-11-5-4-6-12-10-19-16(18)14(11)12/h4-6,18H,7-10H2,1-3H3.
What are the key properties of 1-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-5,5-dimethylhexan-3-one?
1-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-5,5-dimethylhexan-3-one has a molecular weight of 260.14 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-5,5-dimethylhexan-3-one is sourced from PubChem (CID 58404065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).