2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-4,4a,5,8a-tetrahydro-3H-chromen-6-one

C28H44O2 — CID 11304495

About 2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-4,4a,5,8a-tetrahydro-3H-chromen-6-one

2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-4,4a,5,8a-tetrahydro-3H-chromen-6-one (PubChem CID 11304495) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is 2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-4,4a,5,8a-tetrahydro-3H-chromen-6-one.

Molecular Properties

• Compound Name: 2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-4,4a,5,8a-tetrahydro-3H-chromen-6-one
• PubChem CID: 11304495
• Molecular Formula: C28H44O2
• Molecular Weight: 412.66 g/mol
• Exact Mass: 412.33
• IUPAC Name: 2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-4,4a,5,8a-tetrahydro-3H-chromen-6-one
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1(C)CCC2CC(=O)C(C)=C(C)C2O1
• InChI: InChI=1S/C28H44O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,25,27H,8-10,12,14,16-19H2,1-7H3/b21-13+,22-15+
• InChIKey: IEICLPHKRAXASC-NTZRDTQNSA-N
• XLogP: 8.05
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.66
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-4,4a,5,8a-tetrahydro-3H-chromen-6-one?

The IUPAC name of 2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-4,4a,5,8a-tetrahydro-3H-chromen-6-one (CID 11304495) is 2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-4,4a,5,8a-tetrahydro-3H-chromen-6-one.

What is the SMILES notation for 2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-4,4a,5,8a-tetrahydro-3H-chromen-6-one?

The canonical SMILES for 2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-4,4a,5,8a-tetrahydro-3H-chromen-6-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1(C)CCC2CC(=O)C(C)=C(C)C2O1.

What is the InChIKey of 2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-4,4a,5,8a-tetrahydro-3H-chromen-6-one?

The InChIKey is IEICLPHKRAXASC-NTZRDTQNSA-N. The full InChI is InChI=1S/C28H44O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,25,27H,8-10,12,14,16-19H2,1-7H3/b21-13+,22-15+.

What are the key properties of 2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-4,4a,5,8a-tetrahydro-3H-chromen-6-one?

2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-4,4a,5,8a-tetrahydro-3H-chromen-6-one has a molecular weight of 412.66 g/mol, XLogP of 8.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-4,4a,5,8a-tetrahydro-3H-chromen-6-one is sourced from PubChem (CID 11304495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).