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

C37H58O2 — CID 165296204

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

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 165296204) has the molecular formula C37H58O2 and a molecular weight of 534.87 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] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9Z,12Z)-heptadeca-9,12-dienoate
• PubChem CID: 165296204
• Molecular Formula: C37H58O2
• Molecular Weight: 534.87 g/mol
• Exact Mass: 534.44
• IUPAC Name: [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9Z,12Z)-heptadeca-9,12-dienoate
• SMILES: CCCC/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/C37H58O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-36(38)39-31-29-33(3)24-21-23-32(2)27-28-35-34(4)25-22-30-37(35,5)6/h10-11,13-14,21,23-24,27-29H,7-9,12,15-20,22,25-26,30-31H2,1-6H3/b11-10-,14-13-,24-21+,28-27+,32-23+,33-29+
• InChIKey: SQPFKJKBKQKANS-ZDFDFNKFSA-N
• XLogP: 11.48
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.87
LogP ≤ 5	11.48
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,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 165296204) is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9Z,12Z)-heptadeca-9,12-dienoate.

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] (9Z,12Z)-heptadeca-9,12-dienoate?

The canonical SMILES for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/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,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The InChIKey is SQPFKJKBKQKANS-ZDFDFNKFSA-N. The full InChI is InChI=1S/C37H58O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-36(38)39-31-29-33(3)24-21-23-32(2)27-28-35-34(4)25-22-30-37(35,5)6/h10-11,13-14,21,23-24,27-29H,7-9,12,15-20,22,25-26,30-31H2,1-6H3/b11-10-,14-13-,24-21+,28-27+,32-23+,33-29+.

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] (9Z,12Z)-heptadeca-9,12-dienoate?

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 534.87 g/mol, XLogP of 11.48, 19 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] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 165296204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).