2-(2,3,4,5-tetraethyl-1-phenylcyclopenta-2,4-dien-1-yl)acetaldehyde

C21H28O — CID 101196457

IUPAC2-(2,3,4,5-tetraethyl-1-phenylcyclopenta-2,4-dien-1-yl)acetaldehyde
SMILESCCC1=C(CC)C(CC=O)(c2ccccc2)C(CC)=C1CC
InChIInChI=1S/C21H28O/c1-5-17-18(6-2)20(8-4)21(14-15-22,19(17)7-3)16-12-10-9-11-13-16/h9-13,15H,5-8,14H2,1-4H3
InChIKeyHJFVCVIJGDLREQ-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.76
Rot. Bonds7

About 2-(2,3,4,5-tetraethyl-1-phenylcyclopenta-2,4-dien-1-yl)acetaldehyde

2-(2,3,4,5-tetraethyl-1-phenylcyclopenta-2,4-dien-1-yl)acetaldehyde (PubChem CID 101196457) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-(2,3,4,5-tetraethyl-1-phenylcyclopenta-2,4-dien-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2,3,4,5-tetraethyl-1-phenylcyclopenta-2,4-dien-1-yl)acetaldehyde
PubChem CID101196457
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name2-(2,3,4,5-tetraethyl-1-phenylcyclopenta-2,4-dien-1-yl)acetaldehyde
SMILESCCC1=C(CC)C(CC=O)(c2ccccc2)C(CC)=C1CC
InChIInChI=1S/C21H28O/c1-5-17-18(6-2)20(8-4)21(14-15-22,19(17)7-3)16-12-10-9-11-13-16/h9-13,15H,5-8,14H2,1-4H3
InChIKeyHJFVCVIJGDLREQ-UHFFFAOYSA-N
XLogP5.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5-tetraethyl-1-phenylcyclopenta-2,4-dien-1-yl)acetaldehyde?
The IUPAC name of 2-(2,3,4,5-tetraethyl-1-phenylcyclopenta-2,4-dien-1-yl)acetaldehyde (CID 101196457) is 2-(2,3,4,5-tetraethyl-1-phenylcyclopenta-2,4-dien-1-yl)acetaldehyde.
What is the SMILES notation for 2-(2,3,4,5-tetraethyl-1-phenylcyclopenta-2,4-dien-1-yl)acetaldehyde?
The canonical SMILES for 2-(2,3,4,5-tetraethyl-1-phenylcyclopenta-2,4-dien-1-yl)acetaldehyde is CCC1=C(CC)C(CC=O)(c2ccccc2)C(CC)=C1CC.
What is the InChIKey of 2-(2,3,4,5-tetraethyl-1-phenylcyclopenta-2,4-dien-1-yl)acetaldehyde?
The InChIKey is HJFVCVIJGDLREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-5-17-18(6-2)20(8-4)21(14-15-22,19(17)7-3)16-12-10-9-11-13-16/h9-13,15H,5-8,14H2,1-4H3.
What are the key properties of 2-(2,3,4,5-tetraethyl-1-phenylcyclopenta-2,4-dien-1-yl)acetaldehyde?
2-(2,3,4,5-tetraethyl-1-phenylcyclopenta-2,4-dien-1-yl)acetaldehyde has a molecular weight of 296.45 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5-tetraethyl-1-phenylcyclopenta-2,4-dien-1-yl)acetaldehyde is sourced from PubChem (CID 101196457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).