2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione

C40H54O2 — CID 53363554

About 2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione

2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione (PubChem CID 53363554) has the molecular formula C40H54O2 and a molecular weight of 566.87 g/mol. Its IUPAC name is 2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione.

Molecular Properties

• Compound Name: 2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
• PubChem CID: 53363554
• Molecular Formula: C40H54O2
• Molecular Weight: 566.87 g/mol
• Exact Mass: 566.41
• IUPAC Name: 2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C40H54O2/c1-29(2)15-11-17-31(5)19-13-21-33(7)25-27-37-38(40(42)36-24-10-9-23-35(36)39(37)41)28-26-34(8)22-14-20-32(6)18-12-16-30(3)4/h9-10,15-16,19-20,23-26H,11-14,17-18,21-22,27-28H2,1-8H3/b31-19+,32-20+,33-25+,34-26+
• InChIKey: FSEGDFKOMAEQPA-MXEIKTMHSA-N
• XLogP: 11.98
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.87
LogP ≤ 5	11.98
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione?

The IUPAC name of 2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione (CID 53363554) is 2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione.

What is the SMILES notation for 2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione?

The canonical SMILES for 2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)c2ccccc2C1=O.

What is the InChIKey of 2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione?

The InChIKey is FSEGDFKOMAEQPA-MXEIKTMHSA-N. The full InChI is InChI=1S/C40H54O2/c1-29(2)15-11-17-31(5)19-13-21-33(7)25-27-37-38(40(42)36-24-10-9-23-35(36)39(37)41)28-26-34(8)22-14-20-32(6)18-12-16-30(3)4/h9-10,15-16,19-20,23-26H,11-14,17-18,21-22,27-28H2,1-8H3/b31-19+,32-20+,33-25+,34-26+.

What are the key properties of 2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione?

2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione has a molecular weight of 566.87 g/mol, XLogP of 11.98, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione is sourced from PubChem (CID 53363554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).