2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-8a-octyl-3,4-dihydrochromene

C35H57O- — CID 59271338

About 2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-8a-octyl-3,4-dihydrochromene

2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-8a-octyl-3,4-dihydrochromene (PubChem CID 59271338) has the molecular formula C35H57O- and a molecular weight of 493.84 g/mol. Its IUPAC name is 2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-8a-octyl-3,4-dihydrochromene.

Molecular Properties

• Compound Name: 2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-8a-octyl-3,4-dihydrochromene
• PubChem CID: 59271338
• Molecular Formula: C35H57O-
• Molecular Weight: 493.84 g/mol
• Exact Mass: 493.44
• IUPAC Name: 2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-8a-octyl-3,4-dihydrochromene
• SMILES: C[CH-]CC/C=C(\C)CCC/C(C)=C/CCC1(C)CCC2=C=CC(C)=C(C)C2(CCCCCCCC)O1
• InChI: InChI=1S/C35H57O/c1-8-10-12-13-14-16-27-35-32(6)31(5)23-24-33(35)25-28-34(7,36-35)26-18-22-30(4)21-17-20-29(3)19-15-11-9-2/h9,19,22-23H,8,10-18,20-21,25-28H2,1-7H3/q-1/b29-19+,30-22+
• InChIKey: YDJQLPNYNSYLTN-KUFPGBLPSA-N
• XLogP: 11.32
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.84
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-8a-octyl-3,4-dihydrochromene?

The IUPAC name of 2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-8a-octyl-3,4-dihydrochromene (CID 59271338) is 2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-8a-octyl-3,4-dihydrochromene.

What is the SMILES notation for 2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-8a-octyl-3,4-dihydrochromene?

The canonical SMILES for 2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-8a-octyl-3,4-dihydrochromene is C[CH-]CC/C=C(\C)CCC/C(C)=C/CCC1(C)CCC2=C=CC(C)=C(C)C2(CCCCCCCC)O1.

What is the InChIKey of 2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-8a-octyl-3,4-dihydrochromene?

The InChIKey is YDJQLPNYNSYLTN-KUFPGBLPSA-N. The full InChI is InChI=1S/C35H57O/c1-8-10-12-13-14-16-27-35-32(6)31(5)23-24-33(35)25-28-34(7,36-35)26-18-22-30(4)21-17-20-29(3)19-15-11-9-2/h9,19,22-23H,8,10-18,20-21,25-28H2,1-7H3/q-1/b29-19+,30-22+.

What are the key properties of 2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-8a-octyl-3,4-dihydrochromene?

2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-8a-octyl-3,4-dihydrochromene has a molecular weight of 493.84 g/mol, XLogP of 11.32, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-8a-octyl-3,4-dihydrochromene is sourced from PubChem (CID 59271338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).