2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohexa-1,3-diene

C40H48 — CID 162907686

About 2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohexa-1,3-diene

2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohexa-1,3-diene (PubChem CID 162907686) has the molecular formula C40H48 and a molecular weight of 528.82 g/mol. Its IUPAC name is 2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohexa-1,3-diene.

Molecular Properties

• Compound Name: 2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohexa-1,3-diene
• PubChem CID: 162907686
• Molecular Formula: C40H48
• Molecular Weight: 528.82 g/mol
• Exact Mass: 528.38
• IUPAC Name: 2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohexa-1,3-diene
• SMILES: CC(C#CC1=C(C)C=CCC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C#CC1=C(C)C=CCC1(C)C
• InChI: InChI=1S/C40H48/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-24H,29-30H2,1-10H3
• InChIKey: YIEZHIVCQXSQNO-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.82
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohexa-1,3-diene?

The IUPAC name of 2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohexa-1,3-diene (CID 162907686) is 2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohexa-1,3-diene.

What is the SMILES notation for 2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohexa-1,3-diene?

The canonical SMILES for 2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohexa-1,3-diene is CC(C#CC1=C(C)C=CCC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C#CC1=C(C)C=CCC1(C)C.

What is the InChIKey of 2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohexa-1,3-diene?

The InChIKey is YIEZHIVCQXSQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-24H,29-30H2,1-10H3.

What are the key properties of 2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohexa-1,3-diene?

2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohexa-1,3-diene has a molecular weight of 528.82 g/mol, XLogP of 11.05, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohexa-1,3-diene is sourced from PubChem (CID 162907686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).