benzoic acid;2,2-dimethylpropane-1,3-diol;2-oxo-2-phenylacetic acid

C20H24O7 — CID 90416773

IUPACbenzoic acid;2,2-dimethylpropane-1,3-diol;2-oxo-2-phenylacetic acid
SMILESCC(C)(CO)CO.O=C(O)C(=O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C8H6O3.C7H6O2.C5H12O2/c9-7(8(10)11)6-4-2-1-3-5-6;8-7(9)6-4-2-1-3-5-6;1-5(2,3-6)4-7/h1-5H,(H,10,11);1-5H,(H,8,9);6-7H,3-4H2,1-2H3
InChIKeyHNHOWPAIAOLCHY-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.34
Rot. Bonds5

About benzoic acid;2,2-dimethylpropane-1,3-diol;2-oxo-2-phenylacetic acid

benzoic acid;2,2-dimethylpropane-1,3-diol;2-oxo-2-phenylacetic acid (PubChem CID 90416773) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is benzoic acid;2,2-dimethylpropane-1,3-diol;2-oxo-2-phenylacetic acid.

Molecular Properties

Compound Namebenzoic acid;2,2-dimethylpropane-1,3-diol;2-oxo-2-phenylacetic acid
PubChem CID90416773
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Namebenzoic acid;2,2-dimethylpropane-1,3-diol;2-oxo-2-phenylacetic acid
SMILESCC(C)(CO)CO.O=C(O)C(=O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C8H6O3.C7H6O2.C5H12O2/c9-7(8(10)11)6-4-2-1-3-5-6;8-7(9)6-4-2-1-3-5-6;1-5(2,3-6)4-7/h1-5H,(H,10,11);1-5H,(H,8,9);6-7H,3-4H2,1-2H3
InChIKeyHNHOWPAIAOLCHY-UHFFFAOYSA-N
XLogP2.34
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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benzoic acid;2,3-dimethylbutane-1,2-diol
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Benzoic acid--(dimethylsilyl)methanol (1/1)
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CID 87293530

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2,2-dimethylpropane-1,3-diol;2-oxo-2-phenylacetic acid?
The IUPAC name of benzoic acid;2,2-dimethylpropane-1,3-diol;2-oxo-2-phenylacetic acid (CID 90416773) is benzoic acid;2,2-dimethylpropane-1,3-diol;2-oxo-2-phenylacetic acid.
What is the SMILES notation for benzoic acid;2,2-dimethylpropane-1,3-diol;2-oxo-2-phenylacetic acid?
The canonical SMILES for benzoic acid;2,2-dimethylpropane-1,3-diol;2-oxo-2-phenylacetic acid is CC(C)(CO)CO.O=C(O)C(=O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2,2-dimethylpropane-1,3-diol;2-oxo-2-phenylacetic acid?
The InChIKey is HNHOWPAIAOLCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3.C7H6O2.C5H12O2/c9-7(8(10)11)6-4-2-1-3-5-6;8-7(9)6-4-2-1-3-5-6;1-5(2,3-6)4-7/h1-5H,(H,10,11);1-5H,(H,8,9);6-7H,3-4H2,1-2H3.
What are the key properties of benzoic acid;2,2-dimethylpropane-1,3-diol;2-oxo-2-phenylacetic acid?
benzoic acid;2,2-dimethylpropane-1,3-diol;2-oxo-2-phenylacetic acid has a molecular weight of 376.41 g/mol, XLogP of 2.34, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2,2-dimethylpropane-1,3-diol;2-oxo-2-phenylacetic acid is sourced from PubChem (CID 90416773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).