benzoic acid;2,5-dimethylhexane-2,5-diol;2-oxo-2-phenylacetic acid

C23H30O7 — CID 90417845

IUPACbenzoic acid;2,5-dimethylhexane-2,5-diol;2-oxo-2-phenylacetic acid
SMILESCC(C)(O)CCC(C)(C)O.O=C(O)C(=O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C8H6O3.C8H18O2.C7H6O2/c9-7(8(10)11)6-4-2-1-3-5-6;1-7(2,9)5-6-8(3,4)10;8-7(9)6-4-2-1-3-5-6/h1-5H,(H,10,11);9-10H,5-6H2,1-4H3;1-5H,(H,8,9)
InChIKeyMLEUSLDQFGPQRG-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.65
Rot. Bonds6

About benzoic acid;2,5-dimethylhexane-2,5-diol;2-oxo-2-phenylacetic acid

benzoic acid;2,5-dimethylhexane-2,5-diol;2-oxo-2-phenylacetic acid (PubChem CID 90417845) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is benzoic acid;2,5-dimethylhexane-2,5-diol;2-oxo-2-phenylacetic acid.

Molecular Properties

Compound Namebenzoic acid;2,5-dimethylhexane-2,5-diol;2-oxo-2-phenylacetic acid
PubChem CID90417845
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Namebenzoic acid;2,5-dimethylhexane-2,5-diol;2-oxo-2-phenylacetic acid
SMILESCC(C)(O)CCC(C)(C)O.O=C(O)C(=O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C8H6O3.C8H18O2.C7H6O2/c9-7(8(10)11)6-4-2-1-3-5-6;1-7(2,9)5-6-8(3,4)10;8-7(9)6-4-2-1-3-5-6/h1-5H,(H,10,11);9-10H,5-6H2,1-4H3;1-5H,(H,8,9)
InChIKeyMLEUSLDQFGPQRG-UHFFFAOYSA-N
XLogP3.65
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.65
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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CID 87293530

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2,5-dimethylhexane-2,5-diol;2-oxo-2-phenylacetic acid?
The IUPAC name of benzoic acid;2,5-dimethylhexane-2,5-diol;2-oxo-2-phenylacetic acid (CID 90417845) is benzoic acid;2,5-dimethylhexane-2,5-diol;2-oxo-2-phenylacetic acid.
What is the SMILES notation for benzoic acid;2,5-dimethylhexane-2,5-diol;2-oxo-2-phenylacetic acid?
The canonical SMILES for benzoic acid;2,5-dimethylhexane-2,5-diol;2-oxo-2-phenylacetic acid is CC(C)(O)CCC(C)(C)O.O=C(O)C(=O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2,5-dimethylhexane-2,5-diol;2-oxo-2-phenylacetic acid?
The InChIKey is MLEUSLDQFGPQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3.C8H18O2.C7H6O2/c9-7(8(10)11)6-4-2-1-3-5-6;1-7(2,9)5-6-8(3,4)10;8-7(9)6-4-2-1-3-5-6/h1-5H,(H,10,11);9-10H,5-6H2,1-4H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;2,5-dimethylhexane-2,5-diol;2-oxo-2-phenylacetic acid?
benzoic acid;2,5-dimethylhexane-2,5-diol;2-oxo-2-phenylacetic acid has a molecular weight of 418.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2,5-dimethylhexane-2,5-diol;2-oxo-2-phenylacetic acid is sourced from PubChem (CID 90417845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).