2-[11-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7,10-trimethylundeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene

C43H62O — CID 54011976

About 2-[11-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7,10-trimethylundeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene

2-[11-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7,10-trimethylundeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene (PubChem CID 54011976) has the molecular formula C43H62O and a molecular weight of 594.97 g/mol. Its IUPAC name is 2-[11-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7,10-trimethylundeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

• Compound Name: 2-[11-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7,10-trimethylundeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
• PubChem CID: 54011976
• Molecular Formula: C43H62O
• Molecular Weight: 594.97 g/mol
• Exact Mass: 594.48
• IUPAC Name: 2-[11-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7,10-trimethylundeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
• SMILES: CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC=C(C)COCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C43H62O/c1-33(16-12-17-34(2)24-26-40-38(6)20-14-29-42(40,8)9)22-23-37(5)32-44-31-28-36(4)19-13-18-35(3)25-27-41-39(7)21-15-30-43(41,10)11/h12-13,16-19,22-28H,14-15,20-21,29-32H2,1-11H3
• InChIKey: KSZMSAGYIKGXND-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.97
LogP ≤ 5	13.01
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-[11-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7,10-trimethylundeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene?

The IUPAC name of 2-[11-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7,10-trimethylundeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene (CID 54011976) is 2-[11-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7,10-trimethylundeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene.

What is the SMILES notation for 2-[11-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7,10-trimethylundeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene?

The canonical SMILES for 2-[11-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7,10-trimethylundeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC=C(C)COCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.

What is the InChIKey of 2-[11-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7,10-trimethylundeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene?

The InChIKey is KSZMSAGYIKGXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62O/c1-33(16-12-17-34(2)24-26-40-38(6)20-14-29-42(40,8)9)22-23-37(5)32-44-31-28-36(4)19-13-18-35(3)25-27-41-39(7)21-15-30-43(41,10)11/h12-13,16-19,22-28H,14-15,20-21,29-32H2,1-11H3.

What are the key properties of 2-[11-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7,10-trimethylundeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene?

2-[11-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7,10-trimethylundeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 594.97 g/mol, XLogP of 13.01, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7,10-trimethylundeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 54011976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).