[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate

C42H72O2 — CID 11678860

About [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate (PubChem CID 11678860) has the molecular formula C42H72O2 and a molecular weight of 609.04 g/mol. Its IUPAC name is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate.

Molecular Properties

• Compound Name: [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate
• PubChem CID: 11678860
• Molecular Formula: C42H72O2
• Molecular Weight: 609.04 g/mol
• Exact Mass: 608.55
• IUPAC Name: [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C42H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31-41(43)44-36-34-38(3)29-26-28-37(2)32-33-40-39(4)30-27-35-42(40,5)6/h26,28-29,32-34H,7-25,27,30-31,35-36H2,1-6H3/b29-26+,33-32+,37-28+,38-34+
• InChIKey: YYLPDZSLHKPIGI-BTLDHBGWSA-N
• XLogP: 13.88
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 26
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.04
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate?

The IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate (CID 11678860) is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate.

What is the SMILES notation for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate?

The canonical SMILES for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.

What is the InChIKey of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate?

The InChIKey is YYLPDZSLHKPIGI-BTLDHBGWSA-N. The full InChI is InChI=1S/C42H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31-41(43)44-36-34-38(3)29-26-28-37(2)32-33-40-39(4)30-27-35-42(40,5)6/h26,28-29,32-34H,7-25,27,30-31,35-36H2,1-6H3/b29-26+,33-32+,37-28+,38-34+.

What are the key properties of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate?

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate has a molecular weight of 609.04 g/mol, XLogP of 13.88, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate is sourced from PubChem (CID 11678860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).