2,3,5-trimethyl-6-[2-[1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]ethyl]cyclohexa-2,5-diene-1,4-dione

C30H44O2 — CID 144515239

About 2,3,5-trimethyl-6-[2-[1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]ethyl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-[2-[1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]ethyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 144515239) has the molecular formula C30H44O2 and a molecular weight of 436.68 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[2-[1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]ethyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2,3,5-trimethyl-6-[2-[1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]ethyl]cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 144515239
• Molecular Formula: C30H44O2
• Molecular Weight: 436.68 g/mol
• Exact Mass: 436.33
• IUPAC Name: 2,3,5-trimethyl-6-[2-[1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]ethyl]cyclohexa-2,5-diene-1,4-dione
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1(CCC2=C(C)C(=O)C(C)=C(C)C2=O)CC1
• InChI: InChI=1S/C30H44O2/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-17-30(19-20-30)18-16-27-26(7)28(31)24(5)25(6)29(27)32/h11,13,15H,8-10,12,14,16-20H2,1-7H3/b22-13+,23-15+
• InChIKey: ZSEOSERZABDKPM-JWIKZEKMSA-N
• XLogP: 8.55
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.68
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-[2-[1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]ethyl]cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2,3,5-trimethyl-6-[2-[1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]ethyl]cyclohexa-2,5-diene-1,4-dione (CID 144515239) is 2,3,5-trimethyl-6-[2-[1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]ethyl]cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2,3,5-trimethyl-6-[2-[1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]ethyl]cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2,3,5-trimethyl-6-[2-[1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]ethyl]cyclohexa-2,5-diene-1,4-dione is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1(CCC2=C(C)C(=O)C(C)=C(C)C2=O)CC1.

What is the InChIKey of 2,3,5-trimethyl-6-[2-[1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]ethyl]cyclohexa-2,5-diene-1,4-dione?

The InChIKey is ZSEOSERZABDKPM-JWIKZEKMSA-N. The full InChI is InChI=1S/C30H44O2/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-17-30(19-20-30)18-16-27-26(7)28(31)24(5)25(6)29(27)32/h11,13,15H,8-10,12,14,16-20H2,1-7H3/b22-13+,23-15+.

What are the key properties of 2,3,5-trimethyl-6-[2-[1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]ethyl]cyclohexa-2,5-diene-1,4-dione?

2,3,5-trimethyl-6-[2-[1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]ethyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 436.68 g/mol, XLogP of 8.55, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5-trimethyl-6-[2-[1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]ethyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 144515239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).