2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

C36H62O — CID 90476788

About 2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (PubChem CID 90476788) has the molecular formula C36H62O and a molecular weight of 510.89 g/mol. Its IUPAC name is 2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

• Compound Name: 2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
• PubChem CID: 90476788
• Molecular Formula: C36H62O
• Molecular Weight: 510.89 g/mol
• Exact Mass: 510.48
• IUPAC Name: 2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
• SMILES: CCCCCCCCCCCCCCCCOC/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C36H62O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-37-31-28-33(3)24-21-23-32(2)26-27-35-34(4)25-22-29-36(35,5)6/h21,23-24,26-28H,7-20,22,25,29-31H2,1-6H3/b24-21+,27-26+,32-23-,33-28-
• InChIKey: ONBDQOVKVMPAMX-RRGGKYRUSA-N
• XLogP: 12.02
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 21
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.89
LogP ≤ 5	12.02
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?

The IUPAC name of 2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (CID 90476788) is 2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.

What is the SMILES notation for 2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?

The canonical SMILES for 2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is CCCCCCCCCCCCCCCCOC/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C.

What is the InChIKey of 2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?

The InChIKey is ONBDQOVKVMPAMX-RRGGKYRUSA-N. The full InChI is InChI=1S/C36H62O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-37-31-28-33(3)24-21-23-32(2)26-27-35-34(4)25-22-29-36(35,5)6/h21,23-24,26-28H,7-20,22,25,29-31H2,1-6H3/b24-21+,27-26+,32-23-,33-28-.

What are the key properties of 2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?

2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 510.89 g/mol, XLogP of 12.02, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 90476788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).