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

C21H18O — CID 10989792

IUPAC1,5-bis(2,6-dimethylphenyl)penta-1,4-diyn-3-one
SMILESCc1cccc(C)c1C#CC(=O)C#Cc1c(C)cccc1C
InChIInChI=1S/C21H18O/c1-15-7-5-8-16(2)20(15)13-11-19(22)12-14-21-17(3)9-6-10-18(21)4/h5-10H,1-4H3
InChIKeyDVXOESUXBFYNLG-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.89
Rot. Bonds

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

1,5-bis(2,6-dimethylphenyl)penta-1,4-diyn-3-one (PubChem CID 10989792) has the molecular formula C21H18O and a molecular weight of 286.37 g/mol. Its IUPAC name is 1,5-bis(2,6-dimethylphenyl)penta-1,4-diyn-3-one.

Molecular Properties

Compound Name1,5-bis(2,6-dimethylphenyl)penta-1,4-diyn-3-one
PubChem CID10989792
Molecular FormulaC21H18O
Molecular Weight286.37 g/mol
Exact Mass286.14
IUPAC Name1,5-bis(2,6-dimethylphenyl)penta-1,4-diyn-3-one
SMILESCc1cccc(C)c1C#CC(=O)C#Cc1c(C)cccc1C
InChIInChI=1S/C21H18O/c1-15-7-5-8-16(2)20(15)13-11-19(22)12-14-21-17(3)9-6-10-18(21)4/h5-10H,1-4H3
InChIKeyDVXOESUXBFYNLG-UHFFFAOYSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.89
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(2,6-dimethylphenyl)penta-1,4-diyn-3-one?
The IUPAC name of 1,5-bis(2,6-dimethylphenyl)penta-1,4-diyn-3-one (CID 10989792) is 1,5-bis(2,6-dimethylphenyl)penta-1,4-diyn-3-one.
What is the SMILES notation for 1,5-bis(2,6-dimethylphenyl)penta-1,4-diyn-3-one?
The canonical SMILES for 1,5-bis(2,6-dimethylphenyl)penta-1,4-diyn-3-one is Cc1cccc(C)c1C#CC(=O)C#Cc1c(C)cccc1C.
What is the InChIKey of 1,5-bis(2,6-dimethylphenyl)penta-1,4-diyn-3-one?
The InChIKey is DVXOESUXBFYNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O/c1-15-7-5-8-16(2)20(15)13-11-19(22)12-14-21-17(3)9-6-10-18(21)4/h5-10H,1-4H3.
What are the key properties of 1,5-bis(2,6-dimethylphenyl)penta-1,4-diyn-3-one?
1,5-bis(2,6-dimethylphenyl)penta-1,4-diyn-3-one has a molecular weight of 286.37 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2,6-dimethylphenyl)penta-1,4-diyn-3-one is sourced from PubChem (CID 10989792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).