2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione

C24H34O4 — CID 10596392

About 2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10596392) has the molecular formula C24H34O4 and a molecular weight of 387.52 g/mol. Its IUPAC name is 2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 10596392
• Molecular Formula: C24H34O4
• Molecular Weight: 387.52 g/mol
• Exact Mass: 387.25
• IUPAC Name: 2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
• SMILES: COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C([13CH3])C1=O
• InChI: InChI=1S/C24H34O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+/i5+1
• InChIKey: XREILSQAXUAAHP-CMUCKFEFSA-N
• XLogP: 5.77
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.52
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione (CID 10596392) is 2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C([13CH3])C1=O.

What is the InChIKey of 2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?

The InChIKey is XREILSQAXUAAHP-CMUCKFEFSA-N. The full InChI is InChI=1S/C24H34O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+/i5+1.

What are the key properties of 2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?

2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 387.52 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10596392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).