benzoic acid;hex-3-yne-2,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid

C24H28O7 — CID 90415261

IUPACbenzoic acid;hex-3-yne-2,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
SMILESCC(O)C#CC(C)O.Cc1cc(C)c(C(=O)C(=O)O)c(C)c1.O=C(O)c1ccccc1
InChIInChI=1S/C11H12O3.C7H6O2.C6H10O2/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14;8-7(9)6-4-2-1-3-5-6;1-5(7)3-4-6(2)8/h4-5H,1-3H3,(H,13,14);1-5H,(H,8,9);5-8H,1-2H3
InChIKeyZMAVSFSCWINDRY-UHFFFAOYSA-N
MW428.48 g/mol
LogP3.02
Rot. Bonds3

About benzoic acid;hex-3-yne-2,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid

benzoic acid;hex-3-yne-2,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid (PubChem CID 90415261) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is benzoic acid;hex-3-yne-2,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid.

Molecular Properties

Compound Namebenzoic acid;hex-3-yne-2,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
PubChem CID90415261
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Namebenzoic acid;hex-3-yne-2,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
SMILESCC(O)C#CC(C)O.Cc1cc(C)c(C(=O)C(=O)O)c(C)c1.O=C(O)c1ccccc1
InChIInChI=1S/C11H12O3.C7H6O2.C6H10O2/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14;8-7(9)6-4-2-1-3-5-6;1-5(7)3-4-6(2)8/h4-5H,1-3H3,(H,13,14);1-5H,(H,8,9);5-8H,1-2H3
InChIKeyZMAVSFSCWINDRY-UHFFFAOYSA-N
XLogP3.02
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
CID 90417879
benzoic acid;2-methyl-1-phenylpropane-1,3-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
CID 175366871
benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;3-prop-2-enylpentane-2,4-diol
CID 90417811
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;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol
CID 90418064
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
CID 174550209
CID 174550209
CID 87090637
CID 87090637
CID 87293530
CID 87293530
[2,3-dimethyl-4-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxybutyl] benzoate
CID 90415366
3-(3-hydroxybut-1-ynyl)benzoic acid
CID 122242557
benzoic acid;4-methylbenzoic acid
CID 71272637

Frequently Asked Questions

What is the IUPAC name of benzoic acid;hex-3-yne-2,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid?
The IUPAC name of benzoic acid;hex-3-yne-2,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid (CID 90415261) is benzoic acid;hex-3-yne-2,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid.
What is the SMILES notation for benzoic acid;hex-3-yne-2,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid?
The canonical SMILES for benzoic acid;hex-3-yne-2,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid is CC(O)C#CC(C)O.Cc1cc(C)c(C(=O)C(=O)O)c(C)c1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;hex-3-yne-2,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid?
The InChIKey is ZMAVSFSCWINDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.C7H6O2.C6H10O2/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14;8-7(9)6-4-2-1-3-5-6;1-5(7)3-4-6(2)8/h4-5H,1-3H3,(H,13,14);1-5H,(H,8,9);5-8H,1-2H3.
What are the key properties of benzoic acid;hex-3-yne-2,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid?
benzoic acid;hex-3-yne-2,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid has a molecular weight of 428.48 g/mol, XLogP of 3.02, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;hex-3-yne-2,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid is sourced from PubChem (CID 90415261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).