(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2-methanidyl-6,10-dimethyltrideca-1,5,10-trien-1-one

C32H49O2- — CID 59271498

About (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2-methanidyl-6,10-dimethyltrideca-1,5,10-trien-1-one

(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2-methanidyl-6,10-dimethyltrideca-1,5,10-trien-1-one (PubChem CID 59271498) has the molecular formula C32H49O2- and a molecular weight of 465.74 g/mol. Its IUPAC name is (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2-methanidyl-6,10-dimethyltrideca-1,5,10-trien-1-one.

Molecular Properties

• Compound Name: (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2-methanidyl-6,10-dimethyltrideca-1,5,10-trien-1-one
• PubChem CID: 59271498
• Molecular Formula: C32H49O2-
• Molecular Weight: 465.74 g/mol
• Exact Mass: 465.37
• IUPAC Name: (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2-methanidyl-6,10-dimethyltrideca-1,5,10-trien-1-one
• SMILES: [CH2-]C(=C=O)CC/C=C(\C)CCC/C(C)=C/CCC1(C)CCC2=CC=C(C)C(C)C2(CCCC)O1
• InChI: InChI=1S/C32H49O2/c1-8-9-22-32-29(6)28(5)18-19-30(32)20-23-31(7,34-32)21-12-17-26(3)14-10-13-25(2)15-11-16-27(4)24-33/h15,17-19,29H,4,8-14,16,20-23H2,1-3,5-7H3/q-1/b25-15+,26-17+
• InChIKey: UNRJLIDMWNDGPY-VUFZMPSASA-N
• XLogP: 9.22
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.74
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2-methanidyl-6,10-dimethyltrideca-1,5,10-trien-1-one?

The IUPAC name of (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2-methanidyl-6,10-dimethyltrideca-1,5,10-trien-1-one (CID 59271498) is (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2-methanidyl-6,10-dimethyltrideca-1,5,10-trien-1-one.

What is the SMILES notation for (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2-methanidyl-6,10-dimethyltrideca-1,5,10-trien-1-one?

The canonical SMILES for (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2-methanidyl-6,10-dimethyltrideca-1,5,10-trien-1-one is [CH2-]C(=C=O)CC/C=C(\C)CCC/C(C)=C/CCC1(C)CCC2=CC=C(C)C(C)C2(CCCC)O1.

What is the InChIKey of (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2-methanidyl-6,10-dimethyltrideca-1,5,10-trien-1-one?

The InChIKey is UNRJLIDMWNDGPY-VUFZMPSASA-N. The full InChI is InChI=1S/C32H49O2/c1-8-9-22-32-29(6)28(5)18-19-30(32)20-23-31(7,34-32)21-12-17-26(3)14-10-13-25(2)15-11-16-27(4)24-33/h15,17-19,29H,4,8-14,16,20-23H2,1-3,5-7H3/q-1/b25-15+,26-17+.

What are the key properties of (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2-methanidyl-6,10-dimethyltrideca-1,5,10-trien-1-one?

(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2-methanidyl-6,10-dimethyltrideca-1,5,10-trien-1-one has a molecular weight of 465.74 g/mol, XLogP of 9.22, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2-methanidyl-6,10-dimethyltrideca-1,5,10-trien-1-one is sourced from PubChem (CID 59271498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).