1-phenyl-7-(2,4,6-trimethylphenyl)hepta-1,6-diyn-3-one

C22H20O — CID 134969768

IUPAC1-phenyl-7-(2,4,6-trimethylphenyl)hepta-1,6-diyn-3-one
SMILESCc1cc(C)c(C#CCCC(=O)C#Cc2ccccc2)c(C)c1
InChIInChI=1S/C22H20O/c1-17-15-18(2)22(19(3)16-17)12-8-7-11-21(23)14-13-20-9-5-4-6-10-20/h4-6,9-10,15-16H,7,11H2,1-3H3
InChIKeyHHHSOHYJKDDNGZ-UHFFFAOYSA-N
MW300.40 g/mol
LogP4.36
Rot. Bonds2

About 1-phenyl-7-(2,4,6-trimethylphenyl)hepta-1,6-diyn-3-one

1-phenyl-7-(2,4,6-trimethylphenyl)hepta-1,6-diyn-3-one (PubChem CID 134969768) has the molecular formula C22H20O and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-phenyl-7-(2,4,6-trimethylphenyl)hepta-1,6-diyn-3-one.

Molecular Properties

Compound Name1-phenyl-7-(2,4,6-trimethylphenyl)hepta-1,6-diyn-3-one
PubChem CID134969768
Molecular FormulaC22H20O
Molecular Weight300.40 g/mol
Exact Mass300.15
IUPAC Name1-phenyl-7-(2,4,6-trimethylphenyl)hepta-1,6-diyn-3-one
SMILESCc1cc(C)c(C#CCCC(=O)C#Cc2ccccc2)c(C)c1
InChIInChI=1S/C22H20O/c1-17-15-18(2)22(19(3)16-17)12-8-7-11-21(23)14-13-20-9-5-4-6-10-20/h4-6,9-10,15-16H,7,11H2,1-3H3
InChIKeyHHHSOHYJKDDNGZ-UHFFFAOYSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-7-(2,4,6-trimethylphenyl)hepta-1,6-diyn-3-one?
The IUPAC name of 1-phenyl-7-(2,4,6-trimethylphenyl)hepta-1,6-diyn-3-one (CID 134969768) is 1-phenyl-7-(2,4,6-trimethylphenyl)hepta-1,6-diyn-3-one.
What is the SMILES notation for 1-phenyl-7-(2,4,6-trimethylphenyl)hepta-1,6-diyn-3-one?
The canonical SMILES for 1-phenyl-7-(2,4,6-trimethylphenyl)hepta-1,6-diyn-3-one is Cc1cc(C)c(C#CCCC(=O)C#Cc2ccccc2)c(C)c1.
What is the InChIKey of 1-phenyl-7-(2,4,6-trimethylphenyl)hepta-1,6-diyn-3-one?
The InChIKey is HHHSOHYJKDDNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O/c1-17-15-18(2)22(19(3)16-17)12-8-7-11-21(23)14-13-20-9-5-4-6-10-20/h4-6,9-10,15-16H,7,11H2,1-3H3.
What are the key properties of 1-phenyl-7-(2,4,6-trimethylphenyl)hepta-1,6-diyn-3-one?
1-phenyl-7-(2,4,6-trimethylphenyl)hepta-1,6-diyn-3-one has a molecular weight of 300.40 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-7-(2,4,6-trimethylphenyl)hepta-1,6-diyn-3-one is sourced from PubChem (CID 134969768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).