2-[4-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde

C21H28O — CID 54233936

About 2-[4-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde

2-[4-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde (PubChem CID 54233936) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-[4-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde
• PubChem CID: 54233936
• Molecular Formula: C21H28O
• Molecular Weight: 296.45 g/mol
• Exact Mass: 296.21
• IUPAC Name: 2-[4-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde
• SMILES: CC(C=CC1=C(C)CCCC1(C)C)=C1C=CC(=CC=O)CC1
• InChI: InChI=1S/C21H28O/c1-16(19-10-8-18(9-11-19)13-15-22)7-12-20-17(2)6-5-14-21(20,3)4/h7-8,10,12-13,15H,5-6,9,11,14H2,1-4H3
• InChIKey: QLEXUFWJSPRFOP-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	296.45
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde?

The IUPAC name of 2-[4-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde (CID 54233936) is 2-[4-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde.

What is the SMILES notation for 2-[4-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde?

The canonical SMILES for 2-[4-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde is CC(C=CC1=C(C)CCCC1(C)C)=C1C=CC(=CC=O)CC1.

What is the InChIKey of 2-[4-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde?

The InChIKey is QLEXUFWJSPRFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-16(19-10-8-18(9-11-19)13-15-22)7-12-20-17(2)6-5-14-21(20,3)4/h7-8,10,12-13,15H,5-6,9,11,14H2,1-4H3.

What are the key properties of 2-[4-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde?

2-[4-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde has a molecular weight of 296.45 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde is sourced from PubChem (CID 54233936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).