boric acid;2,3-dimethylbutane-2,3-diol;(4-methylphenyl)-phenylmethanone

C20H29BO6 — CID 175517764

IUPACboric acid;2,3-dimethylbutane-2,3-diol;(4-methylphenyl)-phenylmethanone
SMILESCC(C)(O)C(C)(C)O.Cc1ccc(C(=O)c2ccccc2)cc1.OB(O)O
InChIInChI=1S/C14H12O.C6H14O2.BH3O3/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;1-5(2,7)6(3,4)8;2-1(3)4/h2-10H,1H3;7-8H,1-4H3;2-4H
InChIKeyRHFAVNBRPTYPGQ-UHFFFAOYSA-N
MW376.26 g/mol
LogP1.70
Rot. Bonds3

About boric acid;2,3-dimethylbutane-2,3-diol;(4-methylphenyl)-phenylmethanone

boric acid;2,3-dimethylbutane-2,3-diol;(4-methylphenyl)-phenylmethanone (PubChem CID 175517764) has the molecular formula C20H29BO6 and a molecular weight of 376.26 g/mol. Its IUPAC name is boric acid;2,3-dimethylbutane-2,3-diol;(4-methylphenyl)-phenylmethanone.

Molecular Properties

Compound Nameboric acid;2,3-dimethylbutane-2,3-diol;(4-methylphenyl)-phenylmethanone
PubChem CID175517764
Molecular FormulaC20H29BO6
Molecular Weight376.26 g/mol
Exact Mass376.21
IUPAC Nameboric acid;2,3-dimethylbutane-2,3-diol;(4-methylphenyl)-phenylmethanone
SMILESCC(C)(O)C(C)(C)O.Cc1ccc(C(=O)c2ccccc2)cc1.OB(O)O
InChIInChI=1S/C14H12O.C6H14O2.BH3O3/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;1-5(2,7)6(3,4)8;2-1(3)4/h2-10H,1H3;7-8H,1-4H3;2-4H
InChIKeyRHFAVNBRPTYPGQ-UHFFFAOYSA-N
XLogP1.70
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
[4-(4-methylphenyl)sulfinylphenyl]-phenylmethanone
CID 11450048
ethane;[4-[4-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]-phenylmethanone
CID 159022602
benzoic acid;4-methylbenzoic acid
CID 71272637
diphenylmethanone;ethane;toluene
CID 157406780
2,2-dimethylpropane;diphenylmethanone
CID 159191976
[4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone
CID 151070047
phenyl-[4-(trideuteriomethyl)phenyl]methanone
CID 71750207
(4-methylphenyl)-phenylmethanone;prop-2-enoic acid
CID 175172073
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone
CID 174815281
1-(4-benzoylphenyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 141452224

Frequently Asked Questions

What is the IUPAC name of boric acid;2,3-dimethylbutane-2,3-diol;(4-methylphenyl)-phenylmethanone?
The IUPAC name of boric acid;2,3-dimethylbutane-2,3-diol;(4-methylphenyl)-phenylmethanone (CID 175517764) is boric acid;2,3-dimethylbutane-2,3-diol;(4-methylphenyl)-phenylmethanone.
What is the SMILES notation for boric acid;2,3-dimethylbutane-2,3-diol;(4-methylphenyl)-phenylmethanone?
The canonical SMILES for boric acid;2,3-dimethylbutane-2,3-diol;(4-methylphenyl)-phenylmethanone is CC(C)(O)C(C)(C)O.Cc1ccc(C(=O)c2ccccc2)cc1.OB(O)O.
What is the InChIKey of boric acid;2,3-dimethylbutane-2,3-diol;(4-methylphenyl)-phenylmethanone?
The InChIKey is RHFAVNBRPTYPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O.C6H14O2.BH3O3/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;1-5(2,7)6(3,4)8;2-1(3)4/h2-10H,1H3;7-8H,1-4H3;2-4H.
What are the key properties of boric acid;2,3-dimethylbutane-2,3-diol;(4-methylphenyl)-phenylmethanone?
boric acid;2,3-dimethylbutane-2,3-diol;(4-methylphenyl)-phenylmethanone has a molecular weight of 376.26 g/mol, XLogP of 1.70, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;2,3-dimethylbutane-2,3-diol;(4-methylphenyl)-phenylmethanone is sourced from PubChem (CID 175517764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).