6-phenyl-1-(2,3,6-trimethylphenyl)hexa-3,5-dien-2-one

C21H22O — CID 174174246

IUPAC6-phenyl-1-(2,3,6-trimethylphenyl)hexa-3,5-dien-2-one
SMILESCc1ccc(C)c(CC(=O)C=CC=Cc2ccccc2)c1C
InChIInChI=1S/C21H22O/c1-16-13-14-17(2)21(18(16)3)15-20(22)12-8-7-11-19-9-5-4-6-10-19/h4-14H,15H2,1-3H3
InChIKeyPTQXVRUVQBWTCO-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.99
Rot. Bonds5

About 6-phenyl-1-(2,3,6-trimethylphenyl)hexa-3,5-dien-2-one

6-phenyl-1-(2,3,6-trimethylphenyl)hexa-3,5-dien-2-one (PubChem CID 174174246) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is 6-phenyl-1-(2,3,6-trimethylphenyl)hexa-3,5-dien-2-one.

Molecular Properties

Compound Name6-phenyl-1-(2,3,6-trimethylphenyl)hexa-3,5-dien-2-one
PubChem CID174174246
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Name6-phenyl-1-(2,3,6-trimethylphenyl)hexa-3,5-dien-2-one
SMILESCc1ccc(C)c(CC(=O)C=CC=Cc2ccccc2)c1C
InChIInChI=1S/C21H22O/c1-16-13-14-17(2)21(18(16)3)15-20(22)12-8-7-11-19-9-5-4-6-10-19/h4-14H,15H2,1-3H3
InChIKeyPTQXVRUVQBWTCO-UHFFFAOYSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318
(5E,7E)-8-phenylocta-1,5,7-trien-4-one
CID 100937640
ethene;5-phenylpenta-2,4-dienoic acid
CID 161205053
(1E,3E,7E,9E)-1,10-diphenyldeca-1,3,7,9-tetraene-5,6-dione
CID 6152775
(1Z,3Z,6Z,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one
CID 51568438
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
(2Z,4E)-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 54612350
(2E,4Z)-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 92526505
(1E,3E)-1-phenylundeca-1,3-dien-5-one
CID 5373541
(3E,5E)-1-phenoxy-6-phenylhexa-3,5-dien-2-one
CID 51040868
ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate
CID 10933281
O-(2-oxo-8-phenylocta-3,5,7-trienyl) ethanethioate
CID 90725185

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-1-(2,3,6-trimethylphenyl)hexa-3,5-dien-2-one?
The IUPAC name of 6-phenyl-1-(2,3,6-trimethylphenyl)hexa-3,5-dien-2-one (CID 174174246) is 6-phenyl-1-(2,3,6-trimethylphenyl)hexa-3,5-dien-2-one.
What is the SMILES notation for 6-phenyl-1-(2,3,6-trimethylphenyl)hexa-3,5-dien-2-one?
The canonical SMILES for 6-phenyl-1-(2,3,6-trimethylphenyl)hexa-3,5-dien-2-one is Cc1ccc(C)c(CC(=O)C=CC=Cc2ccccc2)c1C.
What is the InChIKey of 6-phenyl-1-(2,3,6-trimethylphenyl)hexa-3,5-dien-2-one?
The InChIKey is PTQXVRUVQBWTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O/c1-16-13-14-17(2)21(18(16)3)15-20(22)12-8-7-11-19-9-5-4-6-10-19/h4-14H,15H2,1-3H3.
What are the key properties of 6-phenyl-1-(2,3,6-trimethylphenyl)hexa-3,5-dien-2-one?
6-phenyl-1-(2,3,6-trimethylphenyl)hexa-3,5-dien-2-one has a molecular weight of 290.41 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-1-(2,3,6-trimethylphenyl)hexa-3,5-dien-2-one is sourced from PubChem (CID 174174246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).