2,5-dimethylhex-3-yne-2,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate

C28H36O5 — CID 90416130

IUPAC2,5-dimethylhex-3-yne-2,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
SMILESCC(C)(O)C#CC(C)(C)O.Cc1cc(C)c(OC(=O)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C20H22O3.C8H14O2/c1-11-7-13(3)17(14(4)8-11)18(21)20(22)23-19-15(5)9-12(2)10-16(19)6;1-7(2,9)5-6-8(3,4)10/h7-10H,1-6H3;9-10H,1-4H3
InChIKeyHRKABMXASAZDHF-UHFFFAOYSA-N
MW452.59 g/mol
LogP4.86
Rot. Bonds3

About 2,5-dimethylhex-3-yne-2,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate

2,5-dimethylhex-3-yne-2,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate (PubChem CID 90416130) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is 2,5-dimethylhex-3-yne-2,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate.

Molecular Properties

Compound Name2,5-dimethylhex-3-yne-2,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
PubChem CID90416130
Molecular FormulaC28H36O5
Molecular Weight452.59 g/mol
Exact Mass452.26
IUPAC Name2,5-dimethylhex-3-yne-2,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
SMILESCC(C)(O)C#CC(C)(C)O.Cc1cc(C)c(OC(=O)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C20H22O3.C8H14O2/c1-11-7-13(3)17(14(4)8-11)18(21)20(22)23-19-15(5)9-12(2)10-16(19)6;1-7(2,9)5-6-8(3,4)10/h7-10H,1-6H3;9-10H,1-4H3
InChIKeyHRKABMXASAZDHF-UHFFFAOYSA-N
XLogP4.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhex-3-yne-2,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate?
The IUPAC name of 2,5-dimethylhex-3-yne-2,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate (CID 90416130) is 2,5-dimethylhex-3-yne-2,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate.
What is the SMILES notation for 2,5-dimethylhex-3-yne-2,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate?
The canonical SMILES for 2,5-dimethylhex-3-yne-2,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate is CC(C)(O)C#CC(C)(C)O.Cc1cc(C)c(OC(=O)C(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 2,5-dimethylhex-3-yne-2,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate?
The InChIKey is HRKABMXASAZDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3.C8H14O2/c1-11-7-13(3)17(14(4)8-11)18(21)20(22)23-19-15(5)9-12(2)10-16(19)6;1-7(2,9)5-6-8(3,4)10/h7-10H,1-6H3;9-10H,1-4H3.
What are the key properties of 2,5-dimethylhex-3-yne-2,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate?
2,5-dimethylhex-3-yne-2,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate has a molecular weight of 452.59 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhex-3-yne-2,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate is sourced from PubChem (CID 90416130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).