2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-bis(3,7,11,15-tetramethylhexadecoxy)nona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

C60H110O2 — CID 25144202

About 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-bis(3,7,11,15-tetramethylhexadecoxy)nona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-bis(3,7,11,15-tetramethylhexadecoxy)nona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (PubChem CID 25144202) has the molecular formula C60H110O2 and a molecular weight of 863.54 g/mol. Its IUPAC name is 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-bis(3,7,11,15-tetramethylhexadecoxy)nona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

• Compound Name: 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-bis(3,7,11,15-tetramethylhexadecoxy)nona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
• PubChem CID: 25144202
• Molecular Formula: C60H110O2
• Molecular Weight: 863.54 g/mol
• Exact Mass: 862.85
• IUPAC Name: 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-bis(3,7,11,15-tetramethylhexadecoxy)nona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
• SMILES: CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(C)(C)CCC1
• InChI: InChI=1S/C60H110O2/c1-47(2)24-16-26-49(5)28-18-30-51(7)32-20-35-54(10)41-44-61-59(46-56(12)37-22-34-53(9)39-40-58-57(13)38-23-43-60(58,14)15)62-45-42-55(11)36-21-33-52(8)31-19-29-50(6)27-17-25-48(3)4/h22,34,37,39-40,46-52,54-55,59H,16-21,23-33,35-36,38,41-45H2,1-15H3/b37-22+,40-39+,53-34-,56-46-
• InChIKey: RYFNFEZTJVWMCD-FDYAYHDYSA-N
• XLogP: 19.81
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 37
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.54
LogP ≤ 5	19.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-bis(3,7,11,15-tetramethylhexadecoxy)nona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?

The IUPAC name of 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-bis(3,7,11,15-tetramethylhexadecoxy)nona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (CID 25144202) is 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-bis(3,7,11,15-tetramethylhexadecoxy)nona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.

What is the SMILES notation for 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-bis(3,7,11,15-tetramethylhexadecoxy)nona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?

The canonical SMILES for 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-bis(3,7,11,15-tetramethylhexadecoxy)nona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(C)(C)CCC1.

What is the InChIKey of 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-bis(3,7,11,15-tetramethylhexadecoxy)nona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?

The InChIKey is RYFNFEZTJVWMCD-FDYAYHDYSA-N. The full InChI is InChI=1S/C60H110O2/c1-47(2)24-16-26-49(5)28-18-30-51(7)32-20-35-54(10)41-44-61-59(46-56(12)37-22-34-53(9)39-40-58-57(13)38-23-43-60(58,14)15)62-45-42-55(11)36-21-33-52(8)31-19-29-50(6)27-17-25-48(3)4/h22,34,37,39-40,46-52,54-55,59H,16-21,23-33,35-36,38,41-45H2,1-15H3/b37-22+,40-39+,53-34-,56-46-.

What are the key properties of 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-bis(3,7,11,15-tetramethylhexadecoxy)nona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?

2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-bis(3,7,11,15-tetramethylhexadecoxy)nona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 863.54 g/mol, XLogP of 19.81, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-bis(3,7,11,15-tetramethylhexadecoxy)nona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 25144202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).