[(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E)-octadeca-9,12-dienoate

C38H60O2 — CID 20839442

About [(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E)-octadeca-9,12-dienoate

[(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E)-octadeca-9,12-dienoate (PubChem CID 20839442) has the molecular formula C38H60O2 and a molecular weight of 548.90 g/mol. Its IUPAC name is [(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E)-octadeca-9,12-dienoate
• PubChem CID: 20839442
• Molecular Formula: C38H60O2
• Molecular Weight: 548.90 g/mol
• Exact Mass: 548.46
• IUPAC Name: [(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC/C=C(C)/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C38H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h11-12,14-15,22,24-25,28-30H,7-10,13,16-21,23,26-27,31-32H2,1-6H3/b12-11+,15-14+,25-22-,29-28+,33-24+,34-30+
• InChIKey: XJKITIOIYQCXQR-ULHNSFGDSA-N
• XLogP: 11.87
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.90
LogP ≤ 5	11.87
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E)-octadeca-9,12-dienoate?

The IUPAC name of [(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E)-octadeca-9,12-dienoate (CID 20839442) is [(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E)-octadeca-9,12-dienoate.

What is the SMILES notation for [(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E)-octadeca-9,12-dienoate?

The canonical SMILES for [(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E)-octadeca-9,12-dienoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC/C=C(C)/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C.

What is the InChIKey of [(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E)-octadeca-9,12-dienoate?

The InChIKey is XJKITIOIYQCXQR-ULHNSFGDSA-N. The full InChI is InChI=1S/C38H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h11-12,14-15,22,24-25,28-30H,7-10,13,16-21,23,26-27,31-32H2,1-6H3/b12-11+,15-14+,25-22-,29-28+,33-24+,34-30+.

What are the key properties of [(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E)-octadeca-9,12-dienoate?

[(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E)-octadeca-9,12-dienoate has a molecular weight of 548.90 g/mol, XLogP of 11.87, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 20839442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).