2-methyl-5,5-bis(4-methylphenyl)penta-2,3,4-trienal

C20H18O — CID 101414130

IUPAC2-methyl-5,5-bis(4-methylphenyl)penta-2,3,4-trienal
SMILESCC(=C=C=C(c1ccc(C)cc1)c1ccc(C)cc1)C=O
InChIInChI=1S/C20H18O/c1-15-4-9-18(10-5-15)20(13-8-17(3)14-21)19-11-6-16(2)7-12-19/h4-7,9-12,14H,1-3H3
InChIKeyIHQPVKKUJGBQGE-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.63
Rot. Bonds3

About 2-methyl-5,5-bis(4-methylphenyl)penta-2,3,4-trienal

2-methyl-5,5-bis(4-methylphenyl)penta-2,3,4-trienal (PubChem CID 101414130) has the molecular formula C20H18O and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-methyl-5,5-bis(4-methylphenyl)penta-2,3,4-trienal.

Molecular Properties

Compound Name2-methyl-5,5-bis(4-methylphenyl)penta-2,3,4-trienal
PubChem CID101414130
Molecular FormulaC20H18O
Molecular Weight274.36 g/mol
Exact Mass274.14
IUPAC Name2-methyl-5,5-bis(4-methylphenyl)penta-2,3,4-trienal
SMILESCC(=C=C=C(c1ccc(C)cc1)c1ccc(C)cc1)C=O
InChIInChI=1S/C20H18O/c1-15-4-9-18(10-5-15)20(13-8-17(3)14-21)19-11-6-16(2)7-12-19/h4-7,9-12,14H,1-3H3
InChIKeyIHQPVKKUJGBQGE-UHFFFAOYSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,5-bis(4-methylphenyl)penta-2,3,4-trienal?
The IUPAC name of 2-methyl-5,5-bis(4-methylphenyl)penta-2,3,4-trienal (CID 101414130) is 2-methyl-5,5-bis(4-methylphenyl)penta-2,3,4-trienal.
What is the SMILES notation for 2-methyl-5,5-bis(4-methylphenyl)penta-2,3,4-trienal?
The canonical SMILES for 2-methyl-5,5-bis(4-methylphenyl)penta-2,3,4-trienal is CC(=C=C=C(c1ccc(C)cc1)c1ccc(C)cc1)C=O.
What is the InChIKey of 2-methyl-5,5-bis(4-methylphenyl)penta-2,3,4-trienal?
The InChIKey is IHQPVKKUJGBQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O/c1-15-4-9-18(10-5-15)20(13-8-17(3)14-21)19-11-6-16(2)7-12-19/h4-7,9-12,14H,1-3H3.
What are the key properties of 2-methyl-5,5-bis(4-methylphenyl)penta-2,3,4-trienal?
2-methyl-5,5-bis(4-methylphenyl)penta-2,3,4-trienal has a molecular weight of 274.36 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,5-bis(4-methylphenyl)penta-2,3,4-trienal is sourced from PubChem (CID 101414130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).