1,5-bis(2,4,6-trimethylphenyl)penta-1,4-diyn-3-one

C23H22O — CID 628765

IUPAC1,5-bis(2,4,6-trimethylphenyl)penta-1,4-diyn-3-one
SMILESCc1cc(C)c(C#CC(=O)C#Cc2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C23H22O/c1-15-11-17(3)22(18(4)12-15)9-7-21(24)8-10-23-19(5)13-16(2)14-20(23)6/h11-14H,1-6H3
InChIKeyXTHJKNXKQMUYOB-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.51
Rot. Bonds

About 1,5-bis(2,4,6-trimethylphenyl)penta-1,4-diyn-3-one

1,5-bis(2,4,6-trimethylphenyl)penta-1,4-diyn-3-one (PubChem CID 628765) has the molecular formula C23H22O and a molecular weight of 314.43 g/mol. Its IUPAC name is 1,5-bis(2,4,6-trimethylphenyl)penta-1,4-diyn-3-one.

Molecular Properties

Compound Name1,5-bis(2,4,6-trimethylphenyl)penta-1,4-diyn-3-one
PubChem CID628765
Molecular FormulaC23H22O
Molecular Weight314.43 g/mol
Exact Mass314.17
IUPAC Name1,5-bis(2,4,6-trimethylphenyl)penta-1,4-diyn-3-one
SMILESCc1cc(C)c(C#CC(=O)C#Cc2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C23H22O/c1-15-11-17(3)22(18(4)12-15)9-7-21(24)8-10-23-19(5)13-16(2)14-20(23)6/h11-14H,1-6H3
InChIKeyXTHJKNXKQMUYOB-UHFFFAOYSA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_yne_A(1)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2,4,6-trimethylphenyl)penta-1,4-diyn-3-one?
The IUPAC name of 1,5-bis(2,4,6-trimethylphenyl)penta-1,4-diyn-3-one (CID 628765) is 1,5-bis(2,4,6-trimethylphenyl)penta-1,4-diyn-3-one.
What is the SMILES notation for 1,5-bis(2,4,6-trimethylphenyl)penta-1,4-diyn-3-one?
The canonical SMILES for 1,5-bis(2,4,6-trimethylphenyl)penta-1,4-diyn-3-one is Cc1cc(C)c(C#CC(=O)C#Cc2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 1,5-bis(2,4,6-trimethylphenyl)penta-1,4-diyn-3-one?
The InChIKey is XTHJKNXKQMUYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O/c1-15-11-17(3)22(18(4)12-15)9-7-21(24)8-10-23-19(5)13-16(2)14-20(23)6/h11-14H,1-6H3.
What are the key properties of 1,5-bis(2,4,6-trimethylphenyl)penta-1,4-diyn-3-one?
1,5-bis(2,4,6-trimethylphenyl)penta-1,4-diyn-3-one has a molecular weight of 314.43 g/mol, XLogP of 4.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2,4,6-trimethylphenyl)penta-1,4-diyn-3-one is sourced from PubChem (CID 628765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).