(4E,8E)-4,8,11,11-tetramethyldodeca-4,8-dienal;(5E,9E)-5,9,12,12-tetramethyltrideca-5,9-dien-2-one

C33H58O2 — CID 165057425

About (4E,8E)-4,8,11,11-tetramethyldodeca-4,8-dienal;(5E,9E)-5,9,12,12-tetramethyltrideca-5,9-dien-2-one

(4E,8E)-4,8,11,11-tetramethyldodeca-4,8-dienal;(5E,9E)-5,9,12,12-tetramethyltrideca-5,9-dien-2-one (PubChem CID 165057425) has the molecular formula C33H58O2 and a molecular weight of 486.83 g/mol. Its IUPAC name is (4E,8E)-4,8,11,11-tetramethyldodeca-4,8-dienal;(5E,9E)-5,9,12,12-tetramethyltrideca-5,9-dien-2-one.

Molecular Properties

• Compound Name: (4E,8E)-4,8,11,11-tetramethyldodeca-4,8-dienal;(5E,9E)-5,9,12,12-tetramethyltrideca-5,9-dien-2-one
• PubChem CID: 165057425
• Molecular Formula: C33H58O2
• Molecular Weight: 486.83 g/mol
• Exact Mass: 486.44
• IUPAC Name: (4E,8E)-4,8,11,11-tetramethyldodeca-4,8-dienal;(5E,9E)-5,9,12,12-tetramethyltrideca-5,9-dien-2-one
• SMILES: C/C(=C\CC/C(C)=C/CC(C)(C)C)CCC=O.CC(=O)CC/C(C)=C/CC/C(C)=C/CC(C)(C)C
• InChI: InChI=1S/C17H30O.C16H28O/c1-14(10-11-16(3)18)8-7-9-15(2)12-13-17(4,5)6;1-14(10-7-13-17)8-6-9-15(2)11-12-16(3,4)5/h8,12H,7,9-11,13H2,1-6H3;8,11,13H,6-7,9-10,12H2,1-5H3/b14-8+,15-12+;14-8+,15-11+
• InChIKey: QQNPLQHQYDMNPZ-BTIXSVKTSA-N
• XLogP: 10.54
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.83
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E,8E)-4,8,11,11-tetramethyldodeca-4,8-dienal;(5E,9E)-5,9,12,12-tetramethyltrideca-5,9-dien-2-one?

The IUPAC name of (4E,8E)-4,8,11,11-tetramethyldodeca-4,8-dienal;(5E,9E)-5,9,12,12-tetramethyltrideca-5,9-dien-2-one (CID 165057425) is (4E,8E)-4,8,11,11-tetramethyldodeca-4,8-dienal;(5E,9E)-5,9,12,12-tetramethyltrideca-5,9-dien-2-one.

What is the SMILES notation for (4E,8E)-4,8,11,11-tetramethyldodeca-4,8-dienal;(5E,9E)-5,9,12,12-tetramethyltrideca-5,9-dien-2-one?

The canonical SMILES for (4E,8E)-4,8,11,11-tetramethyldodeca-4,8-dienal;(5E,9E)-5,9,12,12-tetramethyltrideca-5,9-dien-2-one is C/C(=C\CC/C(C)=C/CC(C)(C)C)CCC=O.CC(=O)CC/C(C)=C/CC/C(C)=C/CC(C)(C)C.

What is the InChIKey of (4E,8E)-4,8,11,11-tetramethyldodeca-4,8-dienal;(5E,9E)-5,9,12,12-tetramethyltrideca-5,9-dien-2-one?

The InChIKey is QQNPLQHQYDMNPZ-BTIXSVKTSA-N. The full InChI is InChI=1S/C17H30O.C16H28O/c1-14(10-11-16(3)18)8-7-9-15(2)12-13-17(4,5)6;1-14(10-7-13-17)8-6-9-15(2)11-12-16(3,4)5/h8,12H,7,9-11,13H2,1-6H3;8,11,13H,6-7,9-10,12H2,1-5H3/b14-8+,15-12+;14-8+,15-11+.

What are the key properties of (4E,8E)-4,8,11,11-tetramethyldodeca-4,8-dienal;(5E,9E)-5,9,12,12-tetramethyltrideca-5,9-dien-2-one?

(4E,8E)-4,8,11,11-tetramethyldodeca-4,8-dienal;(5E,9E)-5,9,12,12-tetramethyltrideca-5,9-dien-2-one has a molecular weight of 486.83 g/mol, XLogP of 10.54, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,8E)-4,8,11,11-tetramethyldodeca-4,8-dienal;(5E,9E)-5,9,12,12-tetramethyltrideca-5,9-dien-2-one is sourced from PubChem (CID 165057425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).