6,7-dimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)naphthalene-1,4-dione

C27H34O2 — CID 57091403

About 6,7-dimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)naphthalene-1,4-dione

6,7-dimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)naphthalene-1,4-dione (PubChem CID 57091403) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 6,7-dimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)naphthalene-1,4-dione.

Molecular Properties

• Compound Name: 6,7-dimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)naphthalene-1,4-dione
• PubChem CID: 57091403
• Molecular Formula: C27H34O2
• Molecular Weight: 390.57 g/mol
• Exact Mass: 390.26
• IUPAC Name: 6,7-dimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)naphthalene-1,4-dione
• SMILES: CC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)c2cc(C)c(C)cc2C1=O
• InChI: InChI=1S/C27H34O2/c1-18(2)9-7-10-19(3)11-8-12-20(4)13-14-23-17-26(28)24-15-21(5)22(6)16-25(24)27(23)29/h9,11,13,15-17H,7-8,10,12,14H2,1-6H3
• InChIKey: VEQLDHILNFZSPH-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.57
LogP ≤ 5	7.42
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 6,7-dimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)naphthalene-1,4-dione?

The IUPAC name of 6,7-dimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)naphthalene-1,4-dione (CID 57091403) is 6,7-dimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)naphthalene-1,4-dione.

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

The canonical SMILES for 6,7-dimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)naphthalene-1,4-dione is CC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)c2cc(C)c(C)cc2C1=O.

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

The InChIKey is VEQLDHILNFZSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O2/c1-18(2)9-7-10-19(3)11-8-12-20(4)13-14-23-17-26(28)24-15-21(5)22(6)16-25(24)27(23)29/h9,11,13,15-17H,7-8,10,12,14H2,1-6H3.

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

6,7-dimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)naphthalene-1,4-dione has a molecular weight of 390.57 g/mol, XLogP of 7.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)naphthalene-1,4-dione is sourced from PubChem (CID 57091403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).