benzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid

C28H40O7 — CID 90417879

IUPACbenzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
SMILESCC(C)C(CO)C(CO)C(C)C.Cc1cc(C)c(C(=O)C(=O)O)c(C)c1.O=C(O)c1ccccc1
InChIInChI=1S/C11H12O3.C10H22O2.C7H6O2/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14;1-7(2)9(5-11)10(6-12)8(3)4;8-7(9)6-4-2-1-3-5-6/h4-5H,1-3H3,(H,13,14);7-12H,5-6H2,1-4H3;1-5H,(H,8,9)
InChIKeyWSCYQVZZAZIXHE-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.78
Rot. Bonds8

About benzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid

benzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid (PubChem CID 90417879) has the molecular formula C28H40O7 and a molecular weight of 488.62 g/mol. Its IUPAC name is benzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid.

Molecular Properties

Compound Namebenzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
PubChem CID90417879
Molecular FormulaC28H40O7
Molecular Weight488.62 g/mol
Exact Mass488.28
IUPAC Namebenzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
SMILESCC(C)C(CO)C(CO)C(C)C.Cc1cc(C)c(C(=O)C(=O)O)c(C)c1.O=C(O)c1ccccc1
InChIInChI=1S/C11H12O3.C10H22O2.C7H6O2/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14;1-7(2)9(5-11)10(6-12)8(3)4;8-7(9)6-4-2-1-3-5-6/h4-5H,1-3H3,(H,13,14);7-12H,5-6H2,1-4H3;1-5H,(H,8,9)
InChIKeyWSCYQVZZAZIXHE-UHFFFAOYSA-N
XLogP4.78
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid with MolForge

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Related Compounds

benzoic acid;2-methyl-1-phenylpropane-1,3-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
CID 175366871
benzoic acid;hex-3-yne-2,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
CID 90415261
benzoic acid;4-ethyl-2,2,6,6-tetramethylheptane-3,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
CID 90415009
benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;3-prop-2-enylpentane-2,4-diol
CID 90417811
benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol
CID 90418064
benzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol
CID 86084308
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
[3-(hydroxymethyl)-4-methyl-2-propan-2-ylpentyl] 2-oxo-2-phenylacetate
CID 174905626
[2,3-dimethyl-4-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxybutyl] benzoate
CID 90415366
benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol
CID 174429381
CID 174550209
CID 174550209
tris(propane-1,2-diol);terephthalic acid
CID 70477156

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid?
The IUPAC name of benzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid (CID 90417879) is benzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid.
What is the SMILES notation for benzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid?
The canonical SMILES for benzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid is CC(C)C(CO)C(CO)C(C)C.Cc1cc(C)c(C(=O)C(=O)O)c(C)c1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid?
The InChIKey is WSCYQVZZAZIXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.C10H22O2.C7H6O2/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14;1-7(2)9(5-11)10(6-12)8(3)4;8-7(9)6-4-2-1-3-5-6/h4-5H,1-3H3,(H,13,14);7-12H,5-6H2,1-4H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid?
benzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid has a molecular weight of 488.62 g/mol, XLogP of 4.78, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid is sourced from PubChem (CID 90417879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).