(2E,4Z,6E)-3,9-dimethyl-7-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]deca-2,4,6-trienal

C23H34O — CID 101069451

About (2E,4Z,6E)-3,9-dimethyl-7-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]deca-2,4,6-trienal

(2E,4Z,6E)-3,9-dimethyl-7-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]deca-2,4,6-trienal (PubChem CID 101069451) has the molecular formula C23H34O and a molecular weight of 326.52 g/mol. Its IUPAC name is (2E,4Z,6E)-3,9-dimethyl-7-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]deca-2,4,6-trienal.

Molecular Properties

• Compound Name: (2E,4Z,6E)-3,9-dimethyl-7-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]deca-2,4,6-trienal
• PubChem CID: 101069451
• Molecular Formula: C23H34O
• Molecular Weight: 326.52 g/mol
• Exact Mass: 326.26
• IUPAC Name: (2E,4Z,6E)-3,9-dimethyl-7-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]deca-2,4,6-trienal
• SMILES: CC1=C(/C=C/C(=C/C=C\C(C)=C\C=O)CC(C)C)C(C)(C)CCC1
• InChI: InChI=1S/C23H34O/c1-18(2)17-21(11-7-9-19(3)14-16-24)12-13-22-20(4)10-8-15-23(22,5)6/h7,9,11-14,16,18H,8,10,15,17H2,1-6H3/b9-7-,13-12+,19-14+,21-11-
• InChIKey: SIFSVWUJXINLQY-CENTUUSBSA-N
• XLogP: 6.74
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	326.52
LogP ≤ 5	6.74
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E)-3,9-dimethyl-7-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]deca-2,4,6-trienal?

The IUPAC name of (2E,4Z,6E)-3,9-dimethyl-7-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]deca-2,4,6-trienal (CID 101069451) is (2E,4Z,6E)-3,9-dimethyl-7-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]deca-2,4,6-trienal.

What is the SMILES notation for (2E,4Z,6E)-3,9-dimethyl-7-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]deca-2,4,6-trienal?

The canonical SMILES for (2E,4Z,6E)-3,9-dimethyl-7-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]deca-2,4,6-trienal is CC1=C(/C=C/C(=C/C=C\C(C)=C\C=O)CC(C)C)C(C)(C)CCC1.

What is the InChIKey of (2E,4Z,6E)-3,9-dimethyl-7-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]deca-2,4,6-trienal?

The InChIKey is SIFSVWUJXINLQY-CENTUUSBSA-N. The full InChI is InChI=1S/C23H34O/c1-18(2)17-21(11-7-9-19(3)14-16-24)12-13-22-20(4)10-8-15-23(22,5)6/h7,9,11-14,16,18H,8,10,15,17H2,1-6H3/b9-7-,13-12+,19-14+,21-11-.

What are the key properties of (2E,4Z,6E)-3,9-dimethyl-7-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]deca-2,4,6-trienal?

(2E,4Z,6E)-3,9-dimethyl-7-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]deca-2,4,6-trienal has a molecular weight of 326.52 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z,6E)-3,9-dimethyl-7-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]deca-2,4,6-trienal is sourced from PubChem (CID 101069451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).